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Journal of Chemical Information and Modeling, Volume 44
Volume 44, Number 1, January 2004
- Douglas M. Hawkins:
The Problem of Overfitting. 1-12
- Cheng-de Lin, Peng Tang:
Kekulé Count in Capped Zigzag Boron-Nitride Nanotubes. 13-20 - Jeffrey W. Godden, John R. Furr, Ling Xue, Florence L. Stahura, Jürgen Bajorath:
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality. 21-29 - Gonzalo Cerruela García
, Irene Luque Ruiz
, Miguel Ángel Gómez-Nieto
:
Step-by-Step Calculation of All Maximum Common Substructures through a Constraint Satisfaction Based Algorithm. 30-41
- Lionello Pogliani:
Encoding the Core Electrons with Graph Concepts. 42-49 - Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Benzenoid Hydrocarbons. 2. Catacondensed Coronoids. 50-59 - Francisco Torrens
:
Table of Periodic Properties of Fullerenes Based on Structural Parameters. 60-67 - Guillermo Restrepo
, Héber Mesa, Eugenio-José Llanos, José-Luis Villaveces:
Topological Study of the Periodic System. 68-75 - Thy-Hou Lin, Huang-Te Li, Keng-Chang Tsai
:
Implementing the Fisher's Discriminant Ratio in a k-Means Clustering Algorithm for Feature Selection and Data Set Trimming. 76-87 - Sukjoon Yoon, William J. Welsh:
Identification of a Minimal Subset of Receptor Conformations for Improved Multiple Conformation Docking and Two-Step Scoring. 88-96 - Julius Sipilä, Jyrki Taskinen:
CoMFA Modeling of Human Catechol O-Methyltransferase Enzyme Kinetics. 97-104 - Paolo Mazzatorta, Emilio Benfenati, Paola Lorenzini, Marco Vighi:
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques. 105-112 - Teuta Pilizota
, Bono Lucic, Nenad Trinajstic:
Use of Variable Selection in Modeling the Secondary Structural Content of Proteins from Their Composition of Amino Acid Residues. 113-121 - Frederik E. Leys, Claudio Amovilli
, Norman H. March:
Topology, Connectivity, and Electronic Structure of C and B Cages and the Corresponding Nanotubes. 122-135 - Alan R. Katritzky, Kaido Tämm
, Minati Kuanar, Dan C. Fara, Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers
:
Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment. 136-142 - James N. Cawse, Manfred Baerns, Martin Holena:
Efficient Discovery of Nonlinear Dependencies in a Combinatorial Catalyst Data Set. 143-146 - Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 1. Method and Validations. 147-153 - Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 2. Applications in QSAR Studies of HIV-1 Reverse Transcriptase and Dihydrofolate Reductase Inhibitors. 154-160 - Huanxiang Liu
, Ruisheng Zhang
, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs. 161-167 - Daniel Faller, Thomas Reinheckel
, Daniel Wenzler, Sascha Hagemann, Ke Xiao, Josef Honerkamp, Christoph Peters, Thomas Dandekar
, Jens Timmer:
An Open Source Protein Gel Documentation System for Proteome Analyses. 168-169 - Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling:
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier. 170-178 - Andrey A. Toropov
, Kunal Roy
:
QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants. 179-186 - Tomas Öberg
:
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure-Property Relationship for Prediction and Validation. 187-192
- Xueguang Shao
, Haiyan Jiang, Wensheng Cai:
Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to N = 330. 193-199 - Christian Th. Klein
, Dominik Kaiser, Gerhard F. Ecker
:
Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis. 200-209
- Prasanna A. Datar
, Prashant V. Desai, Evans C. Coutinho
:
A 3D-QSAR of Angiotensin II (AT1) Receptor Antagonists Based on Receptor Surface Analysis. 210-220 - David T. Stanton, Prakash J. Madhav
, Larry J. Wilson, Timothy W. Morris, Paul M. Hershberger, Christian N. Parker:
Development of a Quantitative Structure-Activity Relationship Model for Inhibition of Gram-positive Bacterial Cell Growth by Biarylamides. 221-229 - Chenzhong Liao
, Aihua Xie, Leming M. Shi, Jiaju Zhou, Xianping Lu:
Eigenvalue Analysis of Peroxisome Proliferator-Activated Receptor gamma Agonists. 230-238 - Marc Adenot, Roger Lahana:
Blood-Brain Barrier Permeation Models: Discriminating between Potential CNS and Non-CNS Drugs Including P-Glycoprotein Substrates. 239-248 - Xueliang Fang, Lei Shao, Hui Zhang, Shaomeng Wang
:
Web-Based Tools for Mining the NCI Databases for Anticancer Drug Discovery. 249-257 - Tatiana I. Netzeva, John C. Dearden, Robert Edwards, Andrew D. P. Worgan, Mark T. D. Cronin:
QSAR Analysis of the Toxicity of Aromatic Compounds to Chlorella vulgaris in a Novel Short-Term Assay. 258-265 - Tingjun Hou, Ke Xia
, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. 266-275 - Nicolas Baurin, Jean-Christophe Mozziconacci, Eric Arnoult, Philippe Chavatte
, Christophe Marot, Luc Morin-Allory:
2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database. 276-285 - Marvin Carmack:
Chirality of the Disulfide in the Prion Proteins. 286-288
Volume 44, Number 2, March 2004
- Dusanka Janezic, Ante Graovac:
The Eighteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences June 23-28, 2003 Dubrovnik, Croatia. 289 - Pavo Dubcek, Aleksandra Turkovic, Zorica Crnjak Orel, Bozidar Etlinger, Sigrid Bernstorff:
Synchrotron Light Scattering on Nanostructured V/Ce Oxide Films Intercalated with Li+ Ions. 290-295 - Ivan Gutman
, Damir Vukicevic, Ante Graovac, Milan Randic:
Algebraic Kekulé Structures of Benzenoid Hydrocarbons. 296-299 - Alessandra Roncaglioni
, Marjana Novic, Marjan Vracko, Emilio Benfenati:
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method. 300-309 - Philippe Huetz, Ezatul Ezleen Kamarulzaman, Habibah A. Wahab
, Janez Mavri:
Chemical Reactivity as a Tool To Study Carcinogenicity: Reaction between Estradiol and Estrone 3, 4-Quinones Ultimate Carcinogens and Guanine. 310-314 - István László:
The Electronic Structure of Nonpolyhex Carbon Nanotubes. 315-322 - Franziska Berger, Christoph Flamm
, Petra M. Gleiss, Josef Leydold
, Peter F. Stadler
:
Counterexamples in Chemical Ring Perception. 323-331 - Claudia Fried, Wim Hordijk, Sonja J. Prohaska, Claus R. Stadler, Peter F. Stadler
:
The Footprint Sorting Problem. 332-338 - Neva Groselj, Jure Zupan, Silvia L. Reich, Laura Dawidowski, Darío Gomez, Jorge F. Magallanes:
2D Mapping by Kohonen Networks of the Air Quality Data From a Large City. 339-346 - Éva Tüdos, András Fiser, Ágnes Simon
, Zsuzsanna Dosztányi
, Mónika Fuxreiter, Csaba Magyar, István Simon:
Noncovalent Cross-links in Context with Other Structural and Functional Elements of Proteins. 347-351 - Marjan Vracko, Andrezej Szymoszek, Pierluigi Barbieri:
Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and "Spectrum-like Representation" As Descriptors. 352-358 - Urban Borstnik, Milan Hodoscek, Dusanka Janezic:
Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters. 359-364 - Milan Randic:
Algebraic Kekulé Formulas for Benzenoid Hydrocarbons. 365-372 - Milan Randic:
Wiener-Hosoya Index - A Novel Graph Theoretical Molecular Descriptor. 373-377 - Christoph Rücker
, Gerta Rücker
, Steven H. Bertz:
Organic Synthesis - Art or Science?. 378-386 - Andrzej Sikorski, Piotr Romiszowski:
Properties of Grafted Amphiphilic Chains. A Computer Simulation Study. 387-392 - Piotr Romiszowski, Andrzej Sikorski:
Properties of Star-Branched Polymer Brushes. 393-398 - Matevz Pompe, Joe M. Davis, Clint D. Samuel:
Prediction of Thermodynamic Parameters in Gas Chromatography from Molecular Structure: Hydrocarbons. 399-409 - István Lukovits, Dusanka Janezic:
Enumeration of Conjugated Circuits in Nanotubes. 410-414 - Ante Milicevic
, Sonja Nikolic
, Nenad Trinajstic:
Coding and Ordering Kekulé Structures. 415-421 - Adolf Miklavc, Darko Kocjan:
Entropic Trapping Binding Mechanism: Its Likely Role in Receptor-Ligand and Other Biochemical Systems. 422-426
- Jean-Loup Faulon, Michael J. Collins, Robert D. Carr:
The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences. 427-436 - Qian-Nan Hu, Yi-Zeng Liang, Xiao-Ling Peng, Hong Yin, Kai-Tai Fang:
Structural Interpretation of a Topological Index. 1. External Factor Variable Connectivity Index (EFVCI). 437-446 - Gonzalo Cerruela García
, Irene Luque Ruiz
, Miguel Ángel Gómez-Nieto
:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 1. Extraction of Topological Properties. 447-461 - Peter Murray-Rust, Henry S. Rzepa, Mark J. Williamson, Egon L. Willighagen
:
Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators. 462-469
- Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora
:
Data Shaving: A Focused Screening Approach. 470-479 - Judith M. Rollinger
, Sabine Haupt, Hermann Stuppner, Thierry Langer
:
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example. 480-488 - Yongquan Han, Christoph Steinbeck
:
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation. 489-498 - Omowunmi Sadik, Walker H. Land Jr., Adam K. Wanekaya, Michiko Uematsu, Mark J. Embrechts, Lut Wong, Dale Leibensperger, Alex Volykin:
Detection and Classification of Organophosphate Nerve Agent Simulants Using Support Vector Machines with Multiarray Sensors. 499-507 - Xinhua Li, Maolin Hu, Hongping Xiao:
A Novel Definition of the Overall Hyper-Wiener Index for Unsaturated Hydrocarbons. 508-514 - Enrique Molina Pérez, Humberto González Díaz
, Maykel Pérez González, Elismary Rodríguez, Eugenio Uriarte
:
Designing Antibacterial Compounds through a Topological Substructural Approach. 515-521 - Evgenii A. Smolenskii:
The Wiener Distance Matrix for Acyclic Compounds and Polymers. 522-528 - Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev
, Alexandre Varnek:
Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies. 529-541 - Joachim Braun, Ralf Gugisch, Adalbert Kerber, Reinhard Laue, Markus Meringer
, Christoph Rücker
:
MOLGEN-CID - A Canonizer for Molecules and Graphs Accessible through the Internet. 542-548 - Jonathan G. Huddleston, Heather D. Willauer, Marcel T. Burney, Lakeshia J. Tate, Ashley D. Carruth, Robin D. Rogers
:
Comparison of an Empirical and a Theoretical Linear Solvation Energy Relationship Applied to the Characterization of Solute Distribution in a Poly(ethylene) Glycol-Salt Aqueous Biphasic System. 549-558 - Kunal Roy, Gopinath Ghosh:
QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes. 559-567 - Petr V. Nazarov
, Vladimir V. Apanasovich
, Vladimir M. Lutkovski, Mikalai M. Yatskou, Rob B. M. Koehorst, Marcus A. Hemminga
:
Artificial Neural Network Modification of Simulation-Based Fitting: Application to a Protein-Lipid System. 568-574 - Francisco Torrens
:
A Chemical Index Inspired by Biological Plastic Evolution: Valence-Isoelectronic Series of Aromatics. 575-581 - Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha:
Combinatorial QSAR of Ambergris Fragrance Compounds. 582-595 - Julian M. Ivanov:
Molecular Symmetry Perception. 596-600 - John W. Raymond, Mehran Jalaie, Mary P. Bradley:
Conditional Probability: A New Fusion Method for Merging Disparate Virtual Screening Results. 601-609 - Teodora Ivanciuc, Douglas J. Klein:
Parameter-Free Structure-Property Correlation via Progressive Reaction Posets for Substituted Benzenes. 610-617 - Rainer Brüggemann, Peter B. Sørensen
, Dorte B. Lerche, Lars Carlsen:
Estimation of Averaged Ranks by a Local Partial Order Model. 618-625 - Andreas Teckentrup, Hans Briem, Johann Gasteiger:
Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits. 626-634 - Jen-Shiang K. Yu
, Jenn-Kang Hwang, Chuan Yi Tang, Chin-Hui Yu:
Numerical Performance and Throughput Benchmark for Electronic Structure Calculations in PC-Linux Systems with New Architectures, Updated Compilers, and Libraries. 635-642 - Nicolas Baurin, R. Baker, Christine M. Richardson, I-Jen Chen, Nicolas Foloppe, Andrew Potter, A. Jordan, Stephen D. Roughley
, Martin J. Parratt, P. Greaney, D. Morley, Roderick E. Hubbard:
Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds. 643-651 - Lei Liu, Yao Fu, Rui Liu, Rui-Qiong Li, Qing-Xiang Guo:
Hammett Equation and Generalized Pauling's Electronegativity Equation. 652-657 - Bernd Ehresmann, Marcel J. de Groot, Alexander Alex, Timothy Clark
:
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. 658-668 - C. X. Xue, Ruisheng Zhang
, Huanxiang Liu
, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines. 669-677 - Chenzhong Cao, Li Liu:
Topological Steric Effect Index and Its Application. 678-687
- Ernesto Estrada, Grace Patlewicz
, Yaquelin Gutierrez:
From Knowledge Generation to Knowledge Archive. A General Strategy Using TOPS-MODE with DEREK To Formulate New Alerts for Skin Sensitization. 688-698
- Wei Deng, Curt M. Breneman, Mark J. Embrechts:
Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods. 699-703 - Gilles Klopman, Suman K. Chakravarti, Hao Zhu
, Julian M. Ivanov, Roustem D. Saiakhov:
ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases. 704-715 - Michael Daszykowski
, Beata Walczak
, Qing-S. Xu, Frederik F. D. Daeyaert, Marc R. de Jonge
, Jan Heeres, Lucien M. H. Koymans, Paul J. Lewi, H. Maarten Vinkers, Paul A. J. Janssen, Desire L. Massart:
Classification and Regression Trees-Studies of HIV Reverse Transcriptase Inhibitors. 716-726 - Robert P. Sheridan, Joseph Shpungin:
Calculating Similarities between Biological Activities in the MDL Drug Data Report Database. 727-740 - Jian-Ding Qiu
, Ruping Liang, Xiaoyong Zou, Jinyuan Mo:
Prediction of Transmembrane Proteins Based on the Continuous Wavelet Transform. 741-747 - Hongmao Sun:
A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption. 748-757 - Chris L. Waller:
A Comparative QSAR Study Using CoMFA, HQSAR, and FRED/SKEYS Paradigms for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds. 758-765
- Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]. 766-770
Volume 44, Number 3, May 2004
- Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams
, Sergey G. Molodtsov, Gary E. Martin, Eduard R. Martirosian:
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments. 771-792
- Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson:
Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment. 793-806 - Anu J. Tervo, Tommi H. Nyrönen
, Toni Rönkkö, Antti Poso
:
Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment. 807-816 - Jan K. Rainey
, M. Cynthia Goh:
Statistically Based Reduced Representation of Amino Acid Side Chains. 817-830 - João Aires-de-Sousa
, Johann Gasteiger, Ivan Gutman
, Dusica Vidovic:
Chirality Codes and Molecular Structure. 831-836 - Christian Hofbauer, Hans Lohninger, András Aszódi
:
SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison. 837-847 - Olivier Lamarche, James A. Platts, Anne Hersey
:
Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties. 848-855 - Robert P. Bywater, Thomas A. Poulsen, Peter Røgen
, Poul G. Hjorth
:
De Novo Generation of Molecular Structures Using Optimization To Select Graphs on a Given Lattice. 856-861 - Robert Kirk DeLisle, Steven L. Dixon:
Induction of Decision Trees via Evolutionary Programming. 862-870 - Romano T. Kroemer, Anna Vulpetti
, Joseph J. McDonald, Douglas C. Rohrer, Jean-Yves Trosset, Fabrizio Giordanetto, Simona Cotesta, Colin McMartin, Mats Kihlén, Pieter F. W. Stouten
:
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations. 871-881 - Fabrizio Giordanetto, Simona Cotesta, Cornel Catana, Jean-Yves Trosset, Anna Vulpetti
, Pieter F. W. Stouten
, Romano T. Kroemer:
Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms. 882-893 - John D. Holliday, Sarah L. Rodgers, Peter Willett, Min-You Chen, Mahdi Mahfouf, Kevin Lawson, Graham Mullier:
Clustering Files of Chemical Structures Using the Fuzzy k-Means Clustering Method. 894-902 - Igor Novak
:
Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes. 903-906 - Chaoxiong Ma, Xueguang Shao
:
Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra. 907-911 - Jason A. Morrill, Robert E. Jensen, Phillip H. Madison, Cary F. Chabalowski:
Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method. 912-920 - Jörg K. Wegner
, Holger Fröhlich
, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm. 921-930 - Jörg K. Wegner
, Holger Fröhlich
, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA). 931-939 - Yuri Binev, João Aires-de-Sousa
:
Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks. 940-945 - Yuri Binev, Marta Corvo
, João Aires-de-Sousa
:
The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks. 946-949 - C. X. Xue, Ruisheng Zhang
, Mancang Liu, Zhide Hu, Bo Tao Fan:
Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines. 950-957 - Eduardo J. Delgado, Joel B. Alderete
, Adelio R. Matamala, Gonzalo A. Jaña
:
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study. 958-963 - Alberto Gobbi
, Sandra Funeriu, John Ioannou, Jinyi Wang, Man-Ling Lee
, Chris Palmer, Bob Bamford, Robin Hewitt:
Process-Driven Information Management System at a Biotech Company: Concept and Implementation. 964-975 - Martin Smiesko
, Emilio Benfenati:
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries. 976-984 - Melek Türker Saçan
, Safiye Sag Erdem, Gül Altinbas Özpinar, Isil Akmehmet Balcioglu:
QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors. 985-992 - Evgeny Byvatov, Gisbert Schneider
:
SVM-Based Feature Selection for Characterization of Focused Compound Collections. 993-999 - John S. Delaney
:
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure. 1000-1005 - Satoshi Fujishima, Yoshimasa Takahashi:
Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network. 1006-1009 - David T. Stanton, Brian E. Mattioni, James J. Knittel, Peter C. Jurs:
Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies. 1010-1023 - Dario Duca, Giuseppe Bifulco
, Giampaolo Barone
, Agostino Casapullo
, Alberta Fontana:
SCSA Code: Applications on the Cyclopeptide Renieramide. 1024-1030 - Miguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J. García-March, M. Teresa Salabert-Salvador, Wladimiro Díaz Villanueva
, María José Castro Bleda, Angel Villanueva-Pareja:
Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds. 1031-1041 - Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers
, Vladimir A. Palyulin
, Nikolai S. Zefirov, Alan R. Katritzky:
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds. 1042-1055 - Barry K. Lavine, Charles E. Davidson, David J. Westover:
Spectral Pattern Recognition Using Self-Organizing MAPS. 1056-1064 - Patrick C. Fricker, Marcus Gastreich
, Matthias Rarey
:
Automated Drawing of Structural Molecular Formulas under Constraints. 1065-1078 - Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger:
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. 1079-1087
- Jack R. Smith, Doyle Knight, Joachim Kohn, Khaled Rasheed, Norbert Weber, Vladyslav V. Kholodovych, William J. Welsh:
Using Surrogate Modeling in the Prediction of Fibrinogen Adsorption onto Polymer Surfaces. 1088-1097 - Jesús Jover
, Ramón Bosque
, Joaquim Sales:
Determination of Abraham Solute Parameters from Molecular Structure. 1098-1106
- Richard D. Beger, John F. Young, Hong Fang:
Discriminant Function Analyses of Liver-Specific Carcinogens. 1107-1110 - Suzanne W. Sirois, Dongqing Wei, Qishi Du, Kuo-Chen Chou:
Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points. 1111-1122 - Eva M. Krovat, Thierry Langer
:
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors. 1123-1129 - Aijun Lu, Jiaju Zhou:
Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABAA/BzR Subtypes alphaxbeta3gamma2 [x = 1-3, 5, and 6] via Flexible Atom Receptor Model. 1130-1136 - Modest von Korff, Matthias Steger:
GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands. 1137-1147 - Alban Lepailleur
, Ronan Bureau
, Stéphane Lemaître, François Dauphin, Jean-Charles Lancelot, Vincent Contesse, Sébastien Lenglet
, Catherine Delarue, Hubert Vaudry, Sylvain Rault:
Molecular Design Based on 3D Pharmacophores. Applications to 5-HT7 Receptors. 1148-1152 - Jaime Souza Jr., Fábio A. Molfetta, Káthia Maria Honório, Regina H. A. Santos
, Albérico B. F. da Silva:
A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by Using Quantum Chemical and Chemometric Methods. 1153-1161 - Caterina Bissantz, Antoine Logean, Didier Rognan:
High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor Library Screening. 1162-1176 - Jérôme Hert
, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer:
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures. 1177-1185 - Steven Trohalaki, Ruth Pachter, Kevin T. Geiss, John M. Frazier:
Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors. 1186-1192
Volume 44, Number 4, July 2004
- Qian-Nan Hu, Yi-Zeng Liang, Hong Yin, Xiao-Ling Peng, Kai-Tai Fang:
Structural Interpretation of the Topological Index. 2. The Molecular Connectivity Index, the Kappa Index, and the Atom-type E-State Index. 1193-1201 - Varvara A. Latysheva, Ray Hefferlin:
Periodic Systems of Molecules as Elements of Shchukarev's "Supermatrix", i.e. the Chemical Element Periodic System. 1202-1209 - Jerry Ray Dias:
The Most Stable Class of Benzenoid Hydrocarbons-New Topological Correlations of Strain-Free Total Resonant Sextet Benzenoids. 1210-1220 - Robert J. Jilek, Richard D. Cramer:
Topomers: A Validated Protocol for Their Self-Consistent Generation. 1221-1227
- Xiaoquan Lu, Hongde Liu, Zhonghua Xue, Zhang Qiang:
Maximum Spectrum of Continuous Wavelet Transform and Its Application in Resolving an Overlapped Signal. 1228-1237 - Ernesto Estrada
:
A Protein Folding Degree Measure and Its Dependence on Crystal Packing, Protein Size, Secondary Structure, and Domain Structural Class. 1238-1250 - S. S. Sheik, Sumit K. Aggarwal, Anindya Poddar, N. Balakrishnan, Krishna Sekar:
A FAST Pattern Matching Algorithm. 1251-1256 - Xiaojun Yao, Annick Panaye, Jean-Pierre Doucet, Ruisheng Zhang
, Haifeng Chen, Mancang Liu, Zhide Hu, Bo Tao Fan:
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression. 1257-1266 - C. X. Xue, Ruisheng Zhang
, Huanxiang Liu
, Mancang Liu, Zhide Hu, Bo Tao Fan:
Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity. 1267-1274 - Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Similarity Search Profiles as a Diagnostic Tool for the Analysis of Virtual Screening Calculations. 1275-1281 - Michel Deza, Mathieu Dutour
, Patrick W. Fowler:
Zigzags, Railroads, and Knots in Fullerenes. 1282-1293 - James L. Melville, Jonathan D. Hirst
:
On the Stability of CoMFA Models. 1294-1300 - Wei Chen, Jing Huang, Michael K. Gilson:
Identification of Symmetries in Molecules and Complexes. 1301-1313 - Luca Bellarosa, Patrick W. Fowler, Erwin Lijnen, Michel Deza:
Addition Patterns in Carbon Allotropes: Independence Numbers and d-Codes in the Klein and Related Graphs. 1314-1323 - Jie Song, Huanwen Tang:
Accurate Classification of Homodimeric vs Other Homooligomeric Proteins Using a New Measure of Information Discrepancy. 1324-1327 - Mehdi Jalali-Heravi, Anahita Kyani:
Use of Computer-Assisted Methods for the Modeling of the Retention Time of a Variety of Volatile Organic Compounds: A PCA-MLR-ANN Approach. 1328-1335 - Edward S. Blurock:
Detailed Mechanism Generation. 1. Generalized Reactive Properties as Reaction Class Substructures. 1336-1347 - Edward S. Blurock:
Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins. 1348-1357 - Thomas Ott, Albert Kern, Ansgar Schuffenhauer, Maxim Popov, Pierre Acklin, Edgar Jacoby, Ruedi Stoop:
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data. 1358-1364 - Alexandre Varnek, Denis Fourches
, Vitaly P. Solov'ev
, Vladimir E. Baulin, Alexander N. Turanov, Vasili K. Karandashev, Dan C. Fara, Alan R. Katritzky:
"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests. 1365-1382 - Irene Luque Ruiz
, Gonzalo Cerruela García
, Miguel Ángel Gómez-Nieto
:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Application to Clustering of Chemical Databases. 1383-1393 - John Binamé, Nathalie Meurice, Laurence Leherte
, Janice I. Glasgow, Suzanne Fortier, Daniel P. Vercauteren:
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands. 1394-1401 - Christoph Helma
, Tobias Cramer
, Stefan Kramer, Luc De Raedt
:
Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds. 1402-1411 - W. Michael Brown, David L. Vander Jagt:
Creating Artificial Binding Pocket Boundaries To Improve the Efficiency of Flexible Ligand Docking. 1412-1422 - Jaroslaw Polanski
, Rafal Gieleciak, Tomasz Magdziarz, Andrzej Bak:
GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives. 1423-1435
- Wei Wenying, Han Jinyu, Xu Wen:
Group Vector Space Method for Estimating Enthalpy of Vaporization of Organic Compounds at the Normal Boiling Point. 1436-1439
- Rajarshi Guha, Peter C. Jurs:
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues. 1440-1449 - M. Letizia Barreca
, Angela Rao, Laura De Luca
, Maria Zappalà
, Cristina Gurnari, Pietro Monforte, Erik De Clercq
, Bénédicte Van Maele, Zeger Debyser
, Myriam Witvrouw, James M. Briggs
, Alba Chimirri:
Efficient 3D Database Screening for Novel HIV-1 IN Inhibitors. 1450-1455 - Huili Yao, Aurora D. Costache, Daniel S. Sem
:
Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System. 1456-1465 - Joong-Youn Shim, Allyn C. Howlett:
Steric Trigger as a Mechanism for CB1 Cannabinoid Receptor Activation. 1466-1476 - Christel A. S. Bergström
, Carola M. Wassvik, Ulf Norinder
, Kristina Luthman, Per Artursson:
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules. 1477-1488 - Richard D. Beger, Stephen Harris, Qian Xie:
Models of Steroid Binding Based on the Minimum Deviation of Structurally Assigned 13C NMR Spectra Analysis (MiDSASA). 1489-1496 - Ying Xue
, Chun Wei Yap
, Li Zhi Sun, Zhi Wei Cao, J. F. Wang, Yuzong Chen
:
Prediction of P-Glycoprotein Substrates by a Support Vector Machine Approach. 1497-1505 - Hongmao Sun:
Prediction of Chemical Carcinogenicity from Molecular Structure. 1506-1514
- Urban Borstnik, Dusanka Janezic:
Reviews in Computational Chemistry. Volume 19 Edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari. Wiley-VCH 2003, ISBN 0-471-23585-7. 1515
- Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas [J. Chem. Inf. Comput. Sci. 1058-1067(2003)]. 1516
Volume 44, Number 5, September 2004
- A. M. Livshits, Yurii E. Lozovik
:
Cut-and-Unfold Approach to Fullerene Enumeration. 1517-1520 - Douglas J. Klein, José Luis Palacios, Milan Randic, Nenad Trinajstic:
Random Walks and Chemical Graph Theory. 1521-1525 - Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng J. Tseng
:
4D-Fingerprints, Universal QSAR and QSPR Descriptors. 1526-1539 - Kristin Tøndel:
Prediction of Homology Model Quality with Multivariate Regression. 1540-1551 - Erwin Lijnen, Arnout Ceulemans:
Oriented 2-Cell Embeddings of a Graph and Their Symmetry Classification: Generating Algorithms and Case Study of the Möbius-Kantor Graph. 1552-1564
- István Lukovits:
Resonance Energy in Graphite. 1565-1570 - Wei Zhang, Tingjun Hou, Xuebin Qiao, Xiaojie Xu:
Some Basic Data Structures and Algorithms for Chemical Generic Programming. 1571-1575 - César Hervás-Martínez, Manuel Silva, Juan Manuel Serrano
, Eva Orejuela:
Heuristic Extraction of Rules in Pruned Artificial Neural Networks Models Used for Quantifying Highly Overlapping Chromatographic Peaks. 1576-1584 - Tingjun Hou, Wei Zhang, Ke Xia
, Xuebin Qiao, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties. 1585-1600 - Daniel J. Graham, Christopher Malarkey
, Matthew V. Schulmerich:
Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing. 1601-1611 - Daniel J. Graham, Matthew V. Schulmerich:
Information Content in Organic Molecules: Reaction Pathway Analysis via Brownian Processing. 1612-1622 - Raghuraman Venkatapathy, Chandrika J. Moudgal
, Robert M. Bruce:
Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect Level Model in TOPKAT, a QSAR Software Package for Toxicity Prediction. 1623-1629 - Ying Xue
, Ze-Rong Li, Chun Wei Yap
, Li Zhi Sun, Xin Chen, Yuzong Chen
:
Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents. 1630-1638 - Santiago Melchor, José A. Dobado Jimez
:
CoNTub: An Algorithm for Connecting Two Arbitrary Carbon Nanotubes. 1639-1646 - Peter Tiño
, Ian T. Nabney
, Bruce S. Williams, Jens Lösel, Yi Sun:
Nonlinear Prediction of Quantitative Structure-Activity Relationships. 1647-1653 - Christoph Rücker
, Ralf Gugisch, Adalbert Kerber:
Manual Construction and Mathematics- and Computer-Aided Counting of Stereoisomers. The Example of Oligoinositols. 1654-1665 - Bo Liao, Tian-Ming Wang:
Analysis of Similarity/Dissimilarity of DNA Sequences Based on Nonoverlapping Triplets of Nucleotide Bases. 1666-1670 - Oliver Trapp
:
Evaluation and Prediction of Stereoisomerizations in Comprehensive Two-Dimensional Chromatography. 1671-1679 - Vishwesh Venkatraman
, Andrew R. Dalby
, Zheng Rong Yang:
Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR. 1686-1692 - C. X. Xue, Ruisheng Zhang
, Huanxiang Liu
, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine. 1693-1700 - Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Conjugated Hydrocarbons. 5. Nonalternant Compounds. 1701-1707 - Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling:
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance. 1708-1718 - Shinsaku Fujita:
Group-Theoretical Discussion on the E/Z-Nomenclature for Ethylene Derivatives. Discrimination between RS-Stereoisomeric Groups and Stereoisomeric Groups. 1719-1726 - Jesús Jover
, Ramón Bosque
, Joaquim Sales:
Determination of Lithium Cation Basicity from Molecular Structure. 1727-1736 - Sergey G. Molodtsov, Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams
, Eduard R. Martirosian, Gary E. Martin, Brent Lefebvre:
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data. 1737-1751 - Guangyu Sun, Johannes H. Voigt, Igor V. Filippov, Victor E. Marquez, Marc C. Nicklaus
:
PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides. 1752-1762 - Mulaisho Mwense, Xue Zhong Wang, Frances V. Buontempo, Nigel Horan, Anita Young, Daniel Osborn:
Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method. 1763-1773 - Chong Hak Chae, Sung-Eun Yoo, Whanchul Shin:
Novel Receptor Surface Approach for 3D-QSAR: The Weighted Probe Interaction Energy Method. 1774-1787
- Christian Neiss
, Peter Saalfrank
:
Molecular Dynamics Simulation of the LOV2 Domain from Adiantum capillus-veneris. 1788-1793 - Paola Gramatica
, Pamela Pilutti, Ester Papa
:
Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling. 1794-1802
- Felix Deanda, Eugene L. Stewart:
Application of the PharmPrint Methodology to Two Protein Kinases. 1803-1809 - Brett A. Tounge, Charles H. Reynolds:
Defining Privileged Reagents Using Subsimilarity Comparison. 1810-1815 - Martin Thimm, Andrean Goede
, Stefan Hougardy, Robert Preissner
:
Comparison of 2D Similarity and 3D Superposition. Application to Searching a Conformational Drug Database. 1816-1822 - Ying Liu:
A Comparative Study on Feature Selection Methods for Drug Discovery. 1823-1828 - Antonio Macchiarulo
, Gabriele Costantino, Mirco Meniconi, Karin Pleban, Gerhard F. Ecker
, Daniele Bellocchi, Roberto Pellicciari:
Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses. 1829-1839 - Martin Whittle, Valerie J. Gillet
, Peter Willett, Alexander Alex, Jens Loesel:
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients. 1840-1848 - Theodora M. Steindl, Thierry Langer
:
Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure-Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening. 1849-1856 - Keng-Chang Tsai
, Thy-Hou Lin:
A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1 Inhibitors Using Several 3D QSAR Techniques. 1857-1871 - Gregor Mlinsek, Marjana Novic, Miha Kotnik, Tomaz Solmajer:
Enzyme Binding Selectivity Prediction: alpha-Thrombin vs Trypsin Inhibition. 1872-1882
- William G. Town
:
The Merck Index 13.2 CD-ROM Edition from CambridgeSoft. 1883-1885 - Zhenjiang Li, Honggui Wan, Yuhu Shi, Pingkai Ouyang:
Personal Experience with Four Kinds of Chemical Structure Drawing Software: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch. 1886-1890
Volume 44, Number 6, November 2004
- Tetsuo Morikawa, Susumu Narita, Douglas J. Klein:
Molecules-in-Molecule Estimation of the Extent of Localization of Kekuléan Substructures in Polycyclic Aromatic Hydrocarbons. 1891-1896 - Giuseppina C. Gini, Marian Viorel Craciun, Christoph König, Emilio Benfenati:
Combining Unsupervised and Supervised Artificial Neural Networks to PredictAquatic Toxicity. 1897-1902 - Irene Luque Ruiz
, Gonzalo Cerruela García
, Miguel Ángel Gómez-Nieto
:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 3. Hierarchical Model of Screening of Chemical Databases. 1903-1911
- Robert P. Sheridan, Bradley P. Feuston, Vladimir N. Maiorov, Simon K. Kearsley:
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR. 1912-1928 - Andrew Smellie:
Accelerated K-Means Clustering in Metric Spaces. 1929-1935 - Ying Liu:
Active Learning with Support Vector Machine Applied to Gene Expression Data for Cancer Classification. 1936-1941 - Matthew D. Kelly, Ricardo L. Mancera
:
Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design. 1942-1951 - Yizong Cheng, Anping Liu, Yuping Guo, Xiaoyang Qi
:
Computational Models for the Helix Tilt Angle. 1952-1960 - Miguel X. Fernandes
, Visvaldas Kairys
, Michael K. Gilson:
Comparing Ligand Interactions with Multiple Receptors via Serial Docking. 1961-1970 - Christian Merkwirth, Harald Mauser, Tanja Schulz-Gasch, Olivier Roche, Martin Stahl, Thomas Lengauer:
Ensemble Methods for Classification in Cheminformatics. 1971-1978 - Huanxiang Liu
, C. X. Xue, Ruisheng Zhang
, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Quantitative Prediction of logk of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine. 1979-1986 - Scheila Furtado Braga, Douglas Soares Galvão
:
Benzo[c]quinolizin-3-ones Theoretical Investigation: SAR Analysis and Application to Nontested Compounds. 1987-1997 - Yulia V. Borodina
, Anastasia V. Rudik
, Dmitrii Filimonov
, N. Kharchevnikova, Alexander V. Dmitriev
, V. Blinova, Vladimir Poroikov
:
A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches. 1998-2009 - Yovani Marrero-Ponce
:
Linear Indices of the "Molecular Pseudograph's Atom Adjacency Matrix": Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors. 2010-2026 - Qi Shen, Jian-Hui Jiang, Chen-Xu Jiao, Shuang-Yan Huan, Guo-Li Shen, Ru-Qin Yu:
Optimized Partition of Minimum Spanning Tree for Piecewise Modeling by Particle Swarm Algorithm. QSAR Studies of Antagonism of Angiotensin II Antagonists. 2027-2031 - Ling Xue, Florence L. Stahura, Jürgen Bajorath:
Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening. 2032-2039 - C. Y. Zhao, Ruisheng Zhang
, Huanxiang Liu
, C. X. Xue, S. G. Zhao, X. F. Zhou, Mancang Liu, Bo Tao Fan:
Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines. 2040-2046 - Guo-Zheng Li
, Jie Yang, Haifeng Song, Shang-Sheng Yang, Wen-Cong Lu, Nian-yi Chen:
Semiempirical Quantum Chemical Method and Artificial Neural Networks Applied for lambdamax Computation of Some Azo Dyes. 2047-2050 - Kai Ludwig, Bernd Speiser:
EChem++-An Object-Oriented Problem Solving Environment for Electrochemistry. 2. The Kinetic Facilities of Ecco-A Compiler for (Electro-)Chemistry. 2051-2060 - Jane P. F. Bai, Andrey Utis, Gordon M. Crippen, Han-Dan He, Volker Fischer, Robert Tullman, He-Qun Yin, Cheng-Pang Hsu, Lan Jiang, Kin-Kai Hwang:
Use of Classification Regression Tree in Predicting Oral Absorption in Humans. 2061-2069 - Christoph Rücker
, Markus Meringer
, Adalbert Kerber:
QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points. 2070-2076 - Tadeusz Marek Krygowski, Halina Szatylowicz
, Joanna E. Zachara:
How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Phenol Complexes with Bases. 4. Molecular Geometry as a Source of Chemical Information. 2077-2082 - Dahua Pan, Manisha Iyer, Jianzhong Liu, Yi Li, Anton J. Hopfinger:
Constructing Optimum Blood Brain Barrier QSAR Models Using a Combination of 4D-Molecular Similarity Measures and Cluster Analysis. 2083-2098 - Jian Wan, Li Zhang, Guangfu Yang, Chang-Guo Zhan:
Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory. 2099-2105 - Kai-Tai Fang, Hong Yin, Yi-Zeng Liang:
New Approach by Kriging Models to Problems in QSAR. 2106-2113 - Renxiao Wang
, Yipin Lu, Xueliang Fang, Shaomeng Wang
:
An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes. 2114-2125
- Petr Dobes, Jan Kmunícek, Vladimír Mikes, Jirí Damborský
:
Binding of Fatty Acids to beta-Cryptogein: Quantitative Structure-Activity Relationships and Design of Selective Protein Mutants. 2126-2132 - Ian J. Bruno
, Jason C. Cole
, Magnus Kessler, Jie Luo, W. D. Sam Motherwell, Lucy H. Purkis, Barry R. Smith, Robin Taylor, Richard I. Cooper, Stephanie E. Harris, A. Guy Orpen:
Retrieval of Crystallographically-Derived Molecular Geometry Information. 2133-2144
- Gavin Harper, Gianpaolo Bravi, Stephen D. Pickett, Jameed Hussain, Darren V. S. Green
:
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data. 2145-2156 - Nicolas Baurin, Fareed Aboul-Ela, Xavier Barril
, Ben Davis, Martin Drysdale, Brian Dymock
, Harry Finch, Christophe Fromont, Christine M. Richardson, Heather Simmonite, Roderick E. Hubbard:
Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets. 2157-2166 - Zhigang Zhou, Jeffry D. Madura
:
CoMFA 3D-QSAR Analysis of HIV-1 RT Nonnucleoside Inhibitors, TIBO Derivatives Based on Docking Conformation and Alignment. 2167-2178 - Rajarshi Guha, Peter C. Jurs:
Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors. 2179-2189 - James R. Arnold, Keith W. Burdick, Scott C.-H. Pegg, Samuel Toba, Michelle L. Lamb, Irwin D. Kuntz:
SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design. 2190-2198 - Aziz Yasri
, Didier Berthelot, Harry Gijsen, Theo Thielemans, Patrick Marichal, Michael F. M. Engels, Jan Hoflack:
REALISIS: A Medicinal Chemistry-Oriented Reagent Selection, Library Design, and Profiling Platform. 2199-2206 - Erik Nordling
, Evert J. Homan
:
Generalization of a Targeted Library Design Protocol: Application to 5-HT7 Receptor Ligands. 2207-2215 - Anthony E. Klon, Meir Glick, John W. Davies:
Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease. 2216-2224
- Loren D. Mendelsohn:
ChemDraw 8 Ultra, Windows and Macintosh Versions. 2225-2226
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