Journal of Chemical Information and Computer Sciences, Volume 41

Volume 41, Number 1, January 2001

Papers from the Symposium on Applications of Effective Core Potentials in Hartree Fock and Density Functional Theory, held at the ACS National Meeting, March 26

• 
  Stephen A. Decker, Mariusz Klobukowski:
  Benchmarking of Model Core Potentials: Application to the Halogen Complexes of Group 4 Metals. 1-7
• 
  Morris Krauss:
  Ab Initio Structure of the Active Site of Phosphotriesterase. 8-17
• 
  Michael Dolg:
  Combined Pseudopotential and Density Functional Study of Bis-6-benzene d and f Element Complexes. 18-21
• 
  Yi-Ping Liu:
  Applications of Effective Core Potentials and Density Functional Theory to the Spin States of Iron Porphyrin. 22-29
• 
  Kenneth G. Dyall:
  Formal Analysis of Effective Core Potential Methods. 30-37
• 
  Thomas R. Cundari, Henry A. Kurtz, Tie Zhou:
  Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study. 38-42
• 
  Laurent Maron, Christian Teichteil, Romuald Poteau, Fabienne Alary:
  Recent Progress in Atomic and Chemical Group Effective Potentials. 43-49
• 
  Nicole L. Wagner, Jennifer M. Kloss, Kristen L. Murphy, Dennis W. Bennett, David A. Dixon:
  A Computational Study of the Effectiveness of the Frontier Molecular Orbital Formalism in Predicting Conformational Isomerism in (p-RC6H4NC)2W(dppe)2. 50-55
• 
  Karsten Krogh-Jespersen, Margaret Czerw, Mira Kanzelberger, Alan S. Goldman:
  DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = 3-1, 3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways. 56-63
• 
  Maria M. Marino:
  Relativistic Pseudopotentional Incorporating Core/Valence Polarization and Nonlocal Effects. 64-76
• 
  Walter C. Ermler, Maria M. Marino:
  Nodeless Valence (Pseudo)spinors. 77-82

Chemical Information

• 
  Irene Luque Ruiz, Carlos Martínez Pedrajas, Miguel Ángel Gómez-Nieto:
  Solving Incomplete Inorganic Chemical Systems through a Fuzzy Knowledge Frame. 83-99
• 
  Sergei V. Trepalin, Alexander V. Yarkov:
  CheD: Chemical Database Compilation Tool, Internet Server, and Client for SQL Servers. 100-107

Chemical Computation

• 
  Patrick W. Fowler, Kevin M. Rogers:
  Spiral Codes and Goldberg Representations of Icosahedral Fullerenes and Octahedral Analogues. 108-111
• 
  Svetlana Markovic, Zoran Markovic, Robert I. McCrindle:
  Spectral Moments of Phenylenes. 112-119
• 
  György M. Keserü, László Molnár:
  High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach. 120-128
• 
  Jerry Ray Dias, Gordon G. Cash:
  Determining the Number of Resonance Structures in Concealed Non-Kekuléan Benzenoid Hydrocarbons. 129-133
• 
  John MacCuish, Christos A. Nicolaou, Norah E. MacCuish:
  Ties in Proximity and Clustering Compounds. 134-146
• 
  Alexander Golbraikh, Danail Bonchev, Alexander Tropsha:
  Novel Chirality Descriptors Derived from Molecular Topology. 147-158
• 
  Dimitris K. Agrafiotis:
  A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries. 159-167
• 
  David W. Miller:
  Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning. 168-175
• 
  Sergei Izrailev, Dimitris K. Agrafiotis:
  A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems. 176-180
• 
  Yong-Jin Xu, Mark Johnson:
  Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs. 181-185
• 
  Leming M. Shi, Hong Fang, Weida Tong, Jie Wu, Roger Perkins, Robert M. Blair, William S. Branham, Stacey L. Dial, Carrie L. Moland, Daniel M. Sheehan:
  QSAR Models Using a Large Diverse Set of Estrogens. 186-195

Volume 41, Number 2, March 2001

Molecular Modeling

• 
  Keigo Gohda, Daisaku Ohta, Genji Iwasaki, Peter Ertl, Olivier Jacob:
  Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase. 196-201
• 
  Alessio Micheli, Alessandro Sperduti, Antonina Starita, Anna Maria Bianucci:
  Analysis of the Internal Representations Developed by Neural Networks for Structures Applied to Quantitative Structure-Activity Relationship Studies of Benzodiazepines. 202-218
• 
  Richard D. Beger, James P. Freeman, Jackson O. Lay Jr., Jon G. Wilkes, Dwight W. Miller:
  Use of 13C NMR Spectrometric Data To Produce a Predictive Model of Estrogen Receptor Binding Activity. 219-224
• 
  Ramón Bosque, Joaquim Sales:
  A QSPR Study of the 31P NMR Chemical Shifts of Phosphines. 225-232

Perspective

• 
  Jürgen Bajorath:
  Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening. 233-245

Chemical Information

• 
  Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, Alessandro E. P. Villa:
  Internet Software for the Calculation of the Lipophilicity and Aqueous Solubility of Chemical Compounds. 246-252
• 
  Georgios V. Gkoutos, Philip R. Kenway, Henry S. Rzepa:
  JChemTidy: A Tool for Converting Chemical Web Document Collections to an XHTML Representation. 253-258
• 
  Robert E. Buntrock:
  Chemical Registries-in the Fourth Decade of Service. 259-263
• 
  Steven M. Bachrach:
  The Journals Crisis: Redirecting the Blame. 264-268
• 
  René Barone, Michel Chanon:
  A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products. 269-272
• 
  Min He, Xinjian Yan, Jiaju Zhou, Guirong Xie:
  Traditional Chinese Medicine Database and Application on the Web. 273-277

Chemical Computation

• 
  Peter Bladon:
  A Simple Method for Aligning Many Protein Sequences. 278-280
• 
  Thomas R. Cundari, Marco Russo:
  Database Mining Using Soft Computing Techniques. An Integrated Neural Network-Fuzzy Logic-Genetic Algorithm Approach. 281-287
• 
  Mats G. Gustafsson:
  A Probabilistic Derivation of the Partial Least-Squares Algorithm. 288-294
• 
  Frederick Ignatz-Hoover, Ruslan Petrukhin, Mati Karelson, Alan R. Katritzky:
  QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene. 295-299
• 
  Michel Deza, Patrick W. Fowler, Viatcheslav P. Grishukhin:
  Allowed Boundary Sequences for Fused Polycyclic Patches and Related Algorithmic Problems. 300-308
• 
  V. C. Viterbo, João Pedro Braga, Anelise P. Braga, Marcelo Barros de Almeida:
  Inversion of Simulated Positron Annihilation Lifetime Spectrum Using a Neural Network. 309-313
• 
  Gerta Rücker, Christoph Rücker:
  On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular Substructures. 314-320
• 
  Shu-Shen Liu, Chun-Sheng Yin, Zhi-Liang Li, Shao-Xi Cai:
  QSAR Study of Steroid Benchmark and Dipeptides Based on MEDV-13. 321-329
• 
  Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards:
  Similarity Calculations Using Two-Dimensional Molecular Representations. 330-337
• 
  Anne Marie Munk Jrgensen, Jan T. Pedersen:
  Structural Diversity of Small Molecule Libraries. 338-345
• 
  Miklos Feher, Jonathan M. Schmidt:
  Metric and Multidimensional Scaling: Efficient Tools for Clustering Molecular Conformations. 346-353
• 
  Yingqing Ran, Samuel H. Yalkowsky:
  Prediction of Drug Solubility by the General Solubility Equation (GSE). 354-357
• 
  Alan R. Katritzky, Douglas B. Tatham, Uko Maran:
  Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures. 358-363
• 
  Gábor E. Tusnády, István Simon:
  Topology of Membrane Proteins. 364-368
• 
  João Aires-de-Sousa, Johann Gasteiger:
  New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. 369-375
• 
  Benoit de La Vaissière, Patrick W. Fowler, Michel Deza:
  Codes in Platonic, Archimedean, Catalan, and Related Polyhedra: A Model for Maximum Addition Patterns in Chemical Cages. 376-386
• 
  Rama K. Mishra, Ramón García-Domenech, Jorge Gálvez:
  Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters. 387-393
• 
  Ling Xue, Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath:
  Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods. 394-401
• 
  Hua Gao:
  Application of BCUT Metrics and Genetic Algorithm in Binary QSAR Analysis. 402-407
• 
  Gregory W. Kauffman, Peter C. Jurs:
  Prediction of Surface Tension, Viscosity, and Thermal Conductivity for Common Organic Solvents Using Quantitative Structure-Property Relationships. 408-418
• 
  Stephen M. Danauskas, Peter C. Jurs:
  Prediction of C60 Solubilities from Solvent Molecular Structures. 419-424
• 
  Jarmo Huuskonen:
  QSAR Modeling with the Electrotopological State: TIBO Derivatives. 425-429
• 
  Alan H. Lipkus:
  Exploring Chemical Rings in a Simple Topological-Descriptor Space. 430-438
• 
  Gilles Klopman, Hao Zhu:
  Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach. 439-445

Volume 41, Number 3, May 2001

Molecular Modeling

• 
  Scott A. Wildman, Gordon M. Crippen:
  Evaluation of Ligand Overlap by Atomic Parameters. 446-450
• 
  Eva Scholtzová, Ladislav Turi Nagy, Karol Putyera:
  Modeling of Nontraditional Structures of Carbon. 451-456
• 
  Andrew J. Chalk, Bernd Beck, Timothy Clark:
  A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation. 457-462
• 
  Denise Yaffe, Yoram Cohen:
  Neural Network Based Temperature-Dependent Quantitative Structure Property Relations (QSPRs) for Predicting Vapor Pressure of Hydrocarbons. 463-477

Papers from the Second INDO

• 
  Subhash C. Basak, George W. A. Milne, Milan Randic, Dilip K. Sinha:
  Second Indo-U.S. Workshop on Mathematical Chemistry May 30-June 3, 2000 Duluth, Minnesota. 479-479
• 
  Xiaofeng Guo, Fuji Zhang:
  k-Resonant Benzenoid Systems and k-Cycle Resonant Graphs. 480-483
• 
  Ray A. Hefferlin, Myla Thomas Matus:
  Molecular Similarity for Small Species: Refining the Isoelectronic Index. 484-494
• 
  Marcela Niño V., Edgar Eduardo Daza C., Myriam Tello:
  A Criteria To Classify Biological Activity of Benzimidazoles from a Model of Structural Similarity. 495-504
• 
  Vellarkad N. Viswanadhan, Geoffrey A. Mueller, Subhash C. Basak, John N. Weinstein:
  Comparison of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- and Multiple Linear Regression-Based QSAR Approaches: Application to 1, 4-Dihydropyridine-Based Calcium Channel Antagonists. 505-511
• 
  Haruo Hosoya, Sayaka Iwata, Minako Murokoshi, Michiko Atsumi:
  Graph-Theoretical Analysis of Tunneling Electron Transfer in Large Polycyclic Aromatic Hydrocarbon Networks. 512-516
• 
  R. B. King:
  Aromaticity in Transition Metal Oxide Structures. 517-526
• 
  Bono Lui, István Lukovits, Sonja Nikolic, Nenad Trinajstic:
  Distance-Related Indexes in the Quantitative Structure-Property Relationship Modeling. 527-535
• 
  Ovidiu Ivanciuc, Teodora Ivanciuc, Douglas J. Klein, William A. Seitz, Alexandru T. Balaban:
  Wiener Index Extension by Counting Even/Odd Graph Distances. 536-549
• 
  Milan Randic, Jure Zupan:
  On Interpretation of Well-Known Topological Indices. 550-560
• 
  Milan Randic, Subhash C. Basak:
  Characterization of DNA Primary Sequences Based on the Average Distances between Bases. 561-568
• 
  Alan R. Katritzky, Subbu Perumal, Ruslan Petrukhin, Erich Kleinpeter:
  CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities. 569-574
• 
  Milan Randic, Matevz Pompe:
  The Variable Molecular Descriptors Based on Distance Related Matrices. 575-581
• 
  Danail Bonchev:
  The Overall Wiener Index-A New Tool for Characterization of Molecular Topology. 582-592
• 
  Milan Randic, Alexandru T. Balaban, Subhash C. Basak:
  On Structural Interpretation of Several Distance Related Topological Indices. 593-601
• 
  Milan Randic:
  Retro-Regression-Another Important Multivariate Regression Improvement. 602-606
• 
  Milan Randic:
  Novel Shape Descriptors for Molecular Graphs. 607-613
• 
  Milan Randic, Subhash C. Basak:
  On Use of the Variable Connectivity Index 1f in QSAR: Toxicity of Aliphatic Ethers. 614-618
• 
  Milan Randic, Xiaofeng Guo, Subhash C. Basak:
  On the Characterization of DNA Primary Sequences by Triplet of Nucleic Acid Bases. 619-626
• 
  Milan Randic:
  Graph Valence Shells as Molecular Descriptors. 627-630
• 
  Milan Randic, Matevz Pompe:
  The Variable Connectivity Index 1f versus the Traditional Molecular Descriptors: A Comparative Study of 1f Against Descriptors of CODESSA. 631-638
• 
  Milan Randic:
  Graph Theoretical Descriptors of Two-Dimensional Chirality with Possible Extension to Three-Dimensional Chirality. 639-649
• 
  Milan Randic, Subhash C. Basak:
  A New Descriptor for Structure-Property and Structure-Activity Correlations. 650-656
• 
  Milan Randic, Dejan Plavsic, Nella Lers:
  Variable Connectivity Index for Cycle-Containing Structures. 657-662
• 
  Douglas M. Hawkins, Subhash C. Basak, Xiaofang Shi:
  QSAR with Few Compounds and Many Features. 663-670
• 
  Subhash C. Basak, Denise R. Mills, Alexandru T. Balaban, Brian D. Gute:
  Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach. 671-678
• 
  Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Subhash C. Basak, Emilio Benfenati, Mati Karelson, Uko Maran:
  Interpretation of Quantitative Structure-Property and -Activity Relationships. 679-685
• 
  Jerry Ray Dias:
  Further Developments in Determining the Number of Resonance Structures in Benzenoid Free Radicals: Analytical Expressions and Elementary Substructures. 686-691
• 
  Subhash C. Basak, Denise R. Mills:
  Quantitative Structure-Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors. 692-701

Chemical Information

• 
  Johannes H. Voigt, Bruno Bienfait, Shaomeng Wang, Marc C. Nicklaus:
  Comparison of the NCI Open Database with Seven Large Chemical Structural Databases. 702-712
• 
  S. D. D. V. Rughooputh, Harry C. S. Rughooputh:
  Neural Network Based Chemical Structure Indexing. 713-717

Chemical Computation

• 
  Takahiro Suzuki, Kunihito Ide, Masaru Ishida, S. Shapiro:
  Classification of Environmental Estrogens by Physicochemical Properties Using Principal Component Analysis and Hierarchical Cluster Analysis. 718-726
• 
  Romualdo Benigni, Alessandro Giuliani, Laura Passerini:
  Infrared Spectra as Chemical Descriptors for QSAR Models. 727-730
• 
  Roberto Olender, Rakefet Rosenfeld:
  A Fast Algorithm for Searching for Molecules Containing a Pharmacophore in Very Large Virtual Combinatorial Libraries. 731-738
• 
  Ivan Gutman, Christoph Rücker, Gerta Rücker:
  On Walks in Molecular Graphs. 739-745
• 
  Ling Xue, Florence L. Stahura, Jeffrey W. Godden, Jürgen Bajorath:
  Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations. 746-753
• 
  Bradley P. Feuston, Michael D. Miller, J. Christopher Culberson, Robert B. Nachbar, Simon K. Kearsley:
  Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations. 754-763
• 
  S. E. O'Brien, Paul L. A. Popelier:
  Quantum Molecular Similarity. 3. QTMS Descriptors. 764-775
• 
  Takahiro Suzuki, Ralf-Uwe Ebert, Gerrit Schüürmann:
  Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds. 776-790
• 
  Ernesto Estrada, Enrique Molina Pérez:
  3D Connectivity Indices in QSPR/QSAR Studies. 791-797
• 
  Dimitris K. Agrafiotis, Dmitrii N. Rassokhin:
  Design and Prioritization of Plates for High-Throughput Screening. 798-805
• 
  Imre Bálint, Gergely Dezso, Iván Gyémánt:
  Construction of a Perfectly N-Representable Two-Electron Density Matrix Carrying Full Information on an Interacting System. 806-810

Molecular Modeling

• 
  Kjell Öberg, Anders Berglund, Ulf Edlund, Bertil Eliasson:
  Prediction of Nonlinear Optical Responses of Organic Compounds. 811-814
• 
  Ronan Bureau, Cyril Daveu, Isabelle Baglin, Jana Sopkova-de Oliveira Santos, Jean-Charles Lancelot, Sylvain Rault:
  Association of Two 3D QSAR Analyses. Application to the Study of Partial Agonist Serotonin-3 Ligands. 815-823
• 
  Jorge F. Magallanes, Patricia Smichowski, Julieta Marrero:
  Optimization and Empirical Modeling of HG-ICP-AES Analytical Technique through Artificial Neural Networks. 824-829
• 
  Frank R. Burden:
  Quantitative Structure-Activity Relationship Studies Using Gaussian Processes. 830-835
• 
  Lionello Pogliani:
  How Far Are Molecular Connectivity Descriptors from IS Molecular Pseudoconnectivity Descriptors? 836-847
• 
  Supa Hannongbua, Kanda Nivesanond, Luckhana Lawtrakul, Pornpan Pungpo, Peter Wolschann:
  3D-Quantitative Structure-Activity Relationships of HEPT Derivatives as HIV-1 Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations. 848-855
• 
  Michael M. Hann, Andrew R. Leach, Gavin Harper:
  Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery. 856-864
• 
  Gerta Rücker:
  On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular Substructures [J. Chem. Inf. Comput. Sci. 41, 314-320 (2001)]. 865

Volume 41, Number 4, July 2001

Chemical Information

• 
  Chenzhong Cao, Hua Yuan:
  Topological Indices Based on Vertex, Distance, and Ring: On the Boiling Points of Paraffins and Cycloalkanes. 867-877
• 
  Natsuo Onodera:
  A Bibliometric Study on Chemical Information and Computer Sciences Focusing on Literature of JCICS. 878-888

Chemical Computation

• 
  Martin Badertscher, Kaspar Bischofberger, Morton E. Munk, Ernö Pretsch:
  A Novel Formalism To Characterize the Degree of Unsaturation of Organic Molecules. 889-893
• 
  Jean-Loup Faulon, Allen G. Sault:
  Stochastic Generator of Chemical Structure. 3. Reaction Network Generation. 894-908
• 
  Tom E. Simos:
  A Dissipative Exponentially-Fitted Method for the Numerical Solution of the Schrödinger Equation. 909-917
• 
  Rainer Brüggemann, Efraim Halfon, Gerhard Welzl, Kristina Voigt, Christian E. W. Steinberg:
  Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests. 918-925
• 
  Shail Patel, Jeremy Rabone, Stephen Russell, Jos Tissen, Werner Klaffke:
  Iterated Reaction Graphs: Simulating Complex Maillard Reaction Pathways. 926-933
• 
  Padmakar V. Khadikar, Sneha Karmarkar, Vijay K. Agrawal:
  A Novel PI Index and Its Applications to QSPR/QSAR Studies. 934-949
• 
  Ligang Chen, Michael W. Deem:
  Monte Carlo Methods for Small Molecule High-Throughput Experimentation. 950-957
• 
  Roberto Aringhieri, Pierre Hansen, Federico Malucelli:
  A Linear Algorithm for the Hyper-Wiener Index of Chemical Trees. 958-963
• 
  M. Leonor Contreras, José Alvarez, M. Riveros, G. Arias, Roberto Rozas:
  Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having Isolated and Spiro Cycles and New Extended N_Tuples. 964-977
• 
  Lluís Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec:
  Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures. 978-991
• 
  J. Chen, X. Z. Wang:
  A New Approach to Near-Infrared Spectral Data Analysis Using Independent Component Analysis. 992-1001
• 
  Ivan Gutman, Dusica Vidovic:
  Quest for Molecular Graphs with Maximal Energy: A Computer Experiment. 1002-1005
• 
  Lucia Calucci, Marco Geppi:
  CAGE: Software for a Critical Analysis of 2H Spin-Lattice Relaxation in Liquid Crystals. 1006-1014
• 
  Ernesto Estrada, Enrique Molina Pérez, Iliana Perdomo-López:
  Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors? 1015-1021
• 
  Nikolai S. Zefirov, Vladimir A. Palyulin:
  QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models? 1022-1027
• 
  L. Vranje, Antunovi, S. Kili:
  Helium 4 Dimer in Nanotubes. 1028-1031
• 
  Lili Zhu, Tingjun Hou, Lirong Chen, Xiaojie Xu:
  3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment. 1032-1040
• 
  Zeljko Tomoviç, Ivan Gutman:
  Modeling Boiling Points of Cycloalkanes by Means of Iterated Line Graph Sequences. 1041-1045
• 
  Jianhua Yao, Bo Tao Fan, Jean-Pierre Doucet, Annick Panaye, Shengang Yuan, Jianfeng Li:
  SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation. 1046-1052
• 
  Andrew J. Chalk, Bernd Beck, Timothy Clark:
  A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure. 1053-1059
• 
  Jeffrey W. Godden, Jürgen Bajorath:
  Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors. 1060-1066
• 
  N. Sivaraman, T. G. Srinivasan, P. R. Vasudeva Rao, R. Natarajan:
  QSPR Modeling for Solubility of Fullerene (C60) in Organic Solvents. 1067-1074
• 
  Irene Luque Ruiz, Enrique López Espinosa, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto:
  Design and Development of Computer-Aided Chemical Systems: Virtual Labs for Teaching Chemical Experiments in Undergraduate and Graduate Courses. 1075-1082
• 
  César Hervás, Rocío Toledo, Manuel Silva:
  Use of Pruned Computational Neural Networks for Processing the Response of Oscillating Chemical Reactions with a View to Analyzing Nonlinear Multicomponent Mixtures. 1083-1092

Computer Software Reviews

• 
  Artëm E. Masunov:
  ACD/I-Lab 4.5: An Internet Service Review. 1093-1095
• 
  Gilles Klopman, Hao Zhu:
  Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach, J. Chem. Inf. Comput. Sci. 41, 439-455 (2001). 1096-1097

Volume 41, Number 5, September 2001

Chemical Information

• 
  G. M. Mizanur Rahman, Thomas L. Isenhour, Bret Larget, Pamela D. Greenlaw:
  Statistical Analysis of DOE EML QAP Data from 1982 to 1998. 1099-1105
• 
  Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata:
  Representation of Molecular Configurations by CAST Coding Method. 1106-1112
• 
  Peter Murray-Rust, Henry S. Rzepa:
  Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM. 1113-1123
• 
  Georgios V. Gkoutos, Peter Murray-Rust, Henry S. Rzepa, Michael Wright:
  Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust. 1124-1130
• 
  Frank Cooke, Helen Schofield:
  A Framework for the Evaluation of Chemical Structure Databases. 1131-1140

Chemical Computation

• 
  Carole Ouvrard, Michel Berthelot, Thierry Lamer, Otto Exner:
  A Program for Linear Regression with a Common Point of Intersection: The Isokinetic Relationship. 1141-1144
• 
  Alexandru T. Balaban, Christoph Rücker:
  Using Protochirons for Three-Dimensional Coding of Certain Chemical Structures. 1145-1149
• 
  Niall J. English, Daniel G. Carroll:
  Prediction of Henry's Law Constants by a Quantitative Structure Property Relationship and Neural Networks. 1150-1161
• 
  Alan R. Katritzky, Douglas B. Tatham, Uko Maran:
  Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships. 1162-1176
• 
  Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
  A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds. 1177-1207
• 
  Yingqing Ran, Neera Jain, Samuel H. Yalkowsky:
  Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE). 1208-1217
• 
  Aziz Yasri, David Hartsough:
  Toward an Optimal Procedure for Variable Selection and QSAR Model Building. 1218-1227
• 
  Hiren Patel, Mark T. D. Cronin:
  A Novel Index for the Description of Molecular Linearity. 1228-1236
• 
  Nathan R. McElroy, Peter C. Jurs:
  Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure. 1237-1247
• 
  Hlaing Hlaing Maw, Lowell H. Hall:
  E-State Modeling of Corticosteroids Binding AffinityValidation of Model for Small Data Set. 1248-1254
• 
  Gregory A. Bakken, Peter C. Jurs:
  QSARs for 6-Azasteroids as Inhibitors of Human Type 1 5-Reductase: Prediction of Binding Affinity and Selectivity Relative to 3-BHSD. 1255-1265
• 
  Takahiro Suzuki:
  A Nonlinear Group Contribution Method for Predicting the Free Energies of Inclusion Complexation of Organic Molecules with - and -Cyclodextrins. 1266-1273

Molecular Modeling

• 
  Danail Bonchev, Eric Markel, Armen Dekmezian:
  Topological Analysis of Long-Chain Branching Patterns in Polyolefins. 1274-1285

Biopharmaceutical Chemistry

• 
  Gregor Mlinsek, Marjana Novic, Milan Hodoscek, Tomaz Solmajer:
  Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures. 1286-1294
• 
  Gavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach:
  Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination. 1295-1300
• 
  Mary P. Bradley, Chris L. Waller:
  Polarizability Fields for Use in Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR). 1301-1307
• 
  Tudor I. Oprea, Andrew M. Davis, Simon J. Teague, Paul D. Leeson:
  Is There a Difference between Leads and Drugs? A Historical Perspective. 1308-1315
• 
  Milan Oki, Dejan Plavsic:
  QSAR Study of 1, 8-Naphthyridin-4-ones As Inhibitors of Photosystem II. 1316-1321
• 
  Richard D. Beger, Jon G. Wilkes:
  Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR Data. 1322-1329
• 
  Milan Randic:
  On Graphical and Numerical Characterization of Proteomics Maps. 1330-1338
• 
  Milan Randic, Jure Zupan, Marjana Novic:
  On 3-D Graphical Representation of Proteomics Maps and Their Numerical Characterization. 1339-1344
• 
  Miguel Murcia-Soler, Facundo Pérez-Giménez, Ricardo Nalda-Molina, M. Teresa Salabert-Salvador, Francisco J. García-March, Rosa Ana Cercós-del-Pozo, Teresa M. Garrigues:
  QSAR Analysis of Hypoglycemic Agents Using the Topological Indices. 1345-1354
• 
  James W. McFarland, Alex Avdeef, Cynthia M. Berger, Oleg A. Raevsky:
  Estimating the Water Solubilities of Crystalline Compounds from Their Chemical Structures Alone. 1355-1359
• 
  Richard D. Beger, Dan A. Buzatu, Jon G. Wilkes, Jackson O. Lay Jr.:
  13C NMR Quantitative Spectrometric Data-Activity Relationship (QSDAR) Models of Steroids Binding the Aromatase Enzyme. 1360-1366
• 
  José S. Duca, Anton J. Hopfinger:
  Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation. 1367-1387
• 
  Theo H. Reijmers, Ron Wehrens, Lutgarde M. C. Buydens:
  The Influence of Different Structure Representations on the Clustering of an RNA Nucleotides Data Set. 1388-1394
• 
  Robert P. Sheridan, Suresh B. Singh, Eugene M. Fluder, Simon K. Kearsley:
  Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches. 1395-1406
• 
  Igor V. Tetko, Vsevolod Yu. Tanchuk, Alessandro E. P. Villa:
  Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices. 1407-1421
• 
  Renxiao Wang, Shaomeng Wang:
  How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment. 1422-1426
• 
  Luis Fernández Pacios:
  Distinct Molecular Surfaces and Hydrophobicity of Amino Acid Residues in Proteins. 1427-1435

Volume 41, Number 6, November 2001

Chemical Information

• 
  Laurent Dury, Thibaud Latour, Laurence Leherte, Frédéric Barberis, Daniel P. Vercauteren:
  A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds. 1437-1445
• 
  Ildikó Dióspatonyi, György Horvai, Tibor Braun:
  The Publication Speed of Information in Bibliographic Chemical Databases. 1446-1451
• 
  Ildikó Dióspatonyi, György Horvai, Tibor Braun:
  Publication Speed in Analytical Chemistry Journals. 1452-1456
• 
  Gerta Rücker, Christoph Rücker:
  Substructure, Subgraph, and Walk Counts as Measures of the Complexity of Graphs and Molecules. 1457-1462
• 
  S. K. Smith, Jamieson M. Cobleigh, V. Svetnik:
  Evaluation of a 1H-13C NMR Spectral Library. 1463-1469

Chemical Computation

• 
  Charles H. Reynolds, Alexander Tropsha, Lori B. Pfahler, Ross Druker, Subhas Chakravorty, G. Ethiraj, Weifan Zheng:
  Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms. 1470-1477
• 
  Draen Viki-Topi, Ljupco Pejov:
  On the Choice of Optimal Methodology for Calculation of 13C and 1H NMR Isotropic Chemical Shifts in Cagelike Systems. Case Studies of Adamantane, 2-Adamantanone, and 2, 4-Methano-2, 4-dehydroadamantane. 1478-1487
• 
  Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, Alessandro E. P. Villa:
  Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices. 1488-1493
• 
  Andrei A. Gakh, Michael N. Burnett:
  Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules. 1494-1499
• 
  Christoph Steinbeck:
  SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry. 1500-1507
• 
  Edward T. Graham, Stephen P. Jacober, Mario G. Cardozo:
  A Novel Frequency Distribution Selection Method for Efficient Plate Layout of a Diverse Combinatorial Library. 1508-1516
• 
  István Lukovits, Wolfgang Linert:
  A Topological Account of Chirality. 1517-1520
• 
  Alan R. Katritzky, Ruslan Petrukhin, Ritu Jain, Mati Karelson:
  QSPR Analysis of Flash Points. 1521-1530
• 
  Debra L. Peterson, Samuel H. Yalkowsky:
  Comparison of Two Methods for Predicting Aqueous Solubility. 1531-1534
• 
  Jens Meiler, Martin Will:
  Automated Structure Elucidation of Organic Molecules from 13C NMR Spectra Using Genetic Algorithms and Neural Networks. 1535-1546
• 
  Kathryne Esperdy, Donald D. Shillady:
  Simulated Infrared Spectra of Ho(III) and Gd(III) Chlorides and Carboxylate Complexes Using Effective Core Potentials in GAMESS. 1547-1552
• 
  Gregory W. Kauffman, Peter C. Jurs:
  QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors. 1553-1560

Molecular Modeling

• 
  Ernesto Estrada, Iliana Perdomo-López, Juan J. Torres-Labandeira:
  Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of - and -Cyclodextrin with Benzene Derivatives. 1561-1568
• 
  Mahindra T. Makhija, Vithal M. Kulkarni:
  Eigen Value Analysis of HIV-1 Integrase Inhibitors. 1569-1577

Biopharmaceutical Chemistry

• 
  Sean Ekins, Gregory L. Durst, Robert E. Stratford, David A. Thorner, Richard A. Lewis, Richard J. Loncharich, James H. Wikel:
  Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication. 1578-1586
• 
  Malini Ravi, Anton J. Hopfinger, Robert E. Hormann, Laurence Dinan:
  4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling. 1587-1604
• 
  Pierre Bruneau:
  Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets. 1605-1616
• 
  John B. O. Mitchell:
  The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands. 1617-1622
• 
  Ruifeng Liu, Hongmao Sun, Sung-Sau So:
  Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration. 1623-1632
• 
  Ruifeng Liu, Sung-Sau So:
  Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility. 1633-1639