Swati Puri, James S. Chickos, William J. Welsh: Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities.55-62
Gustavo A. Arteca: A Measure of Folding Complexity for D-Dimensional Polymers.63-67
Ernesto Estrada, Humberto González Díaz: What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors.75-84
Tomoko Niwa: Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures.113-119
Doron Chema, Amiram Goldblum: The "Nearest Single Neighbor" Method-Finding Families of Conformations within a Sample.208-217
Miklos Feher, Jonathan M. Schmidt: Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry.218-227
Tingjun Hou, Lili Zhu, Lirong Chen, Xiaojie Xu: Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies.273-287
Tao Peng, Jianfeng Pei, Jiaju Zhou: 3D-QSAR and Receptor Modeling of Tyrosine Kinase Inhibitors with Flexible Atom Receptor Model (FLARM).298-303
Gerhard Bringmann, Christian Rummey: 3D QSAR Investigations on Antimalarial Naphthylisoquinoline Alkaloids by Comparative Molecular Similarity Indices Analysis (CoMSIA), Based on Different Alignment Approaches.304-316
Jürgen Vogt, Natalja Vogt, Rüdiger Kramer: Visualization and Substructure Retrieval Tools in the MOGADOC Database (Molecular Gasphase Documentation).357-361
Wendy A. Warr: Evaluation of an Experimental Chemistry Preprint Server.362-373
Chemical Computation
Peter Ertl: Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups.374-380
Hua Yuan, Chenzhong Cao: Topological Indices Based on Vertex, Edge, Ring, and Distance: Application to Various Physicochemical Properties of Diverse Hydrocarbons.501-512
Yuji Takahata, Maria Cristina Andreazza Costa, Anderson Coser Gaudio: Comparison between Neural Networks (NN) and Principal Component Analysis (PCA): Structure Activity Relationships of 1, 4-Dihydropyridine Calcium Channel Antagonists (Nifedipine Analogues).540-544
Chenzhong Cao, Hua Yuan: A New Approach of Evaluating Bond Dissociation Energy from Eigenvalue of Bonding Orbital-Connection Matrix for C-C and C-H Bonds in Alkane.600-608
Zhigang Zhou, Qianhuan Dai, Tong Gu: A QSAR Model of PAHs Carcinogenesis Based on Thermodynamic Stabilities of Biactive Sites.615-621
Molecular Modeling
Ray Hefferlin, W. Bradford Davis, Jason Ileto: An Atlas of Forecasted Molecular Data. 1. Internuclear Separations of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State.622-628
Chenzhong Cao, Yuanbin Lin: Correlation between the Glass Transition Temperatures and Repeating Unit Structure for High Molecular Weight Polymers.643-650
Jaroslaw Polanski, Rafal Gieleciak: The Comparative Molecular Surface Analysis (CoMSA) with Modified Uniformative Variable Elimination-PLS (UVE-PLS) Method: Application to the Steroids Binding the Aromatase Enzyme.656-666
Dragos Horvath, Catherine Jeandenans: Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles.680-690
Dragos Horvath, Catherine Jeandenans: Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces-A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics.691-698
ShiWei Yin, Zhigang Shuai, Yilin Wang: A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials.970-977
Jeffrey J. Sutherland, Donald F. Weaver: Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues.1028-1036
Robert P. Sheridan: Finding Multiactivity Substructures by Mining Databases of Drug-Like Compounds.1037-1050
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.1058-1067
Yiyu Cheng, Minjun Chen, Weida Tong: An Approach to Comparative Analysis of Chromatographic Fingerprints for Assuring the Quality of Botanical Drugs.1068-1076
Jörg K. Wegner, Andreas Zell: Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method.1077-1084
Bono Lucic, Damir Nadramija, Ivan Basic, Nenad Trinajstic: Toward Generating Simpler QSAR Models: Nonlinear Multivariate Regression versus Several Neural Network Ensembles and Some Related Methods.1094-1102