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ORCIDJournal of Chemical Information and Computer Sciences, Volume 43
Volume 43, Number 1, January 2003
- Pierre Hansen, Hadrien Mélot
:
Variable Neighborhood Search for Extremal Graphs, 6. Analyzing Bounds for the Connectivity Index. 1-14 - Vladimir V. Diky, Robert D. Chirico, Randolph C. Wilhoit, Qian Dong, Michael Frenkel:
Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection. 15-24 - Zina Ben-Miled, Yang Liu, David Powers, Omran A. Bukhres, Michael Bem, Robert Jones, Robert J. Oppelt:
An Efficient Implementation of a Drug Candidate Database. 25-35 - Artur Ratkiewicz, Thanh N. Truong:
Application of Chemical Graph Theory for Automated Mechanism Generation. 36-44 - Tibor Braun:
The Reliability of Total Citation Rankings. 45-46 - Jennifer L. Miller, Erin K. Bradley, Steven L. Teig:
Luddite: An Information-Theoretic Library Design Tool. 47-54
- 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 - Ned C. Haubein, Scott A. McMillan, Linda J. Broadbelt:
Many-Body Optimization Using an Ab Initio Monte Carlo Method. 68-74 - 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 - Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
A Fuzzy ARTMAP-Based Quantitative Structure-Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds. 85-112 - 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 - Corwin Hansch, Wayne E. Steinmetz, Albert J. Leo, Suresh Babu Mekapati, Alka Kurup, David Hoekman:
On the Role of Polarizability in Chemical-Biological Interactions. 120-125 - Tomas Edvinsson, Gustavo A. Arteca, Christer Elvingson:
Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation. 126-133 - Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards:
Calculation of Protein Domain Structural Similarity Using Two-Dimensional Representations. 134-143 - Alexander Golbraikh, Alexander Tropsha:
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology. 144-154 - Ola Engkvist, Paul Wrede, Ulrich Rester:
Prediction of CNS Activity of Compound Libraries Using Substructure Analysis. 155-160 - Biye Ren:
Atomic-Level-Based AI Topological Descriptors for Structure-Property Correlations. 161-169 - Patrick Bultinck, Ramon Carbó-Dorca:
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms. 170-177 - M. Lawrence Ellzey Jr.:
Finite Group Theory for Large Systems. 1. Symmetry-Adaptation. 178-181 - Jeffrey W. Godden, John R. Furr, Jürgen Bajorath:
Recursive Median Partitioning for Virtual Screening of Large Databases. 182-188 - Les M. Sztandera, Mendel Trachtman, Charles Bock, Janardhan Velga, Ashish Garg:
Soft Computing in the Design of Nontoxic Chemicals. 189-198 - Rosalia Pascual, Marta Mateu, Johann Gasteiger, José I. Borrell, Jordi Teixidó:
Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space. 199-207 - 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 - Vladimir Poroikov, Dmitrii Filimonov, Wolf-Dietrich Ihlenfeldt, Tatyana Gloriozova, Alexey Lagunin, Yulia V. Borodina, Alla Stepanchikova, Marc C. Nicklaus:
PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. 228-236 - Robert Jäger, Stefan M. Kast, Jürgen Brickmann:
Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity. 237-247
- Marina Cotta-Ramusino, Romualdo Benigni, Laura Passerini, Alessandro Giuliani:
Looking for an Unambiguous Geometrical Definition of Organic Series from 3-D Molecular Similarity Indices. 248-254 - Lemont B. Kier, Cho-Kung Cheng, Bernard Testa:
Studies of Ligand Diffusion Pathways over a Protein Surface. 255-258 - Assia Kovatcheva, Gerhard Buchbauer, Alexander Golbraikh, Peter Wolschann:
QSAR Modeling of alpha-Campholenic Derivatives with Sandalwood Odor. 259-266
- Yongping Pan, Niu Huang, Sam Cho, Alexander D. MacKerell Jr.:
Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening. 267-272 - 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 - Nathan Brown, Peter Willett, David J. Wilton, Richard A. Lewis:
Generation and Display of Activity-Weighted Chemical Hyperstructures. 288-297 - 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 - Alberto Gobbi, Man-Ling Lee:
DISE: Directed Sphere Exclusion. 317-323 - Xuan Hong, Anton J. Hopfinger:
3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis. 324-336
Volume 43, Number 2, March 2003
- Wendy A. Warr:
Sixth International Conference on Chemical Structures. 337
- Valerie J. Gillet, Peter Willett, John Bradshaw:
Similarity Searching Using Reduced Graphs. 338-345 - Edward J. Barker, Eleanor J. Gardiner, Valerie J. Gillet, Paula Kitts, Jeff Morris:
Further Development of Reduced Graphs for Identifying Bioactive Compounds. 346-356 - 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
- 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 - Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett:
Optimizing the Size and Configuration of Combinatorial Libraries. 381-390 - Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, Edgar Jacoby:
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. 391-405 - John D. Holliday, Stephen P. Jelfs, Peter Willett, Peter Gedeck:
Calculation of Intersubstituent Similarity Using R-Group Descriptors. 406-411 - Ruth V. Spriggs, Peter J. Artymiuk, Peter Willett:
Searching for Patterns of Amino Acids in 3D Protein Structures. 412-421 - Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere:
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. 422-428 - Aixia Yan, Johann Gasteiger:
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. 429-434 - Naomie Salim, John D. Holliday, Peter Willett:
Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion. 435-442
- Nicholas Rhodes, Peter Willett, Alain Calvet, James B. Dunbar Jr., Christine Humblet:
CLIP: Similarity Searching of 3D Databases Using Clique Detection. 443-448 - Martin Whittle, Peter Willett, Werner Klaffke, Paula van Noort:
Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database. 449-457 - Edmond J. Abrahamian, Peter C. Fox, Lars Nærum, Inge Thøger Christensen, Henning Thøgersen, Robert D. Clark:
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching. 458-468 - David J. Wilton, Peter Willett, Kevin Lawson, Graham Mullier:
Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs. 469-474
- Dimitris K. Agrafiotis, Huafeng Xu:
A Geodesic Framework for Analyzing Molecular Similarities. 475-484 - Paolo Mazzatorta, Marjan Vracko, Aneta Jezierska, Emilio Benfenati:
Modeling Toxicity by Using Supervised Kohonen Neural Networks. 485-492 - Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon L. Willighagen:
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. 493-500 - Hua Yuan, Chenzhong Cao:
Topological Indices Based on Vertex, Edge, Ring, and Distance: Application to Various Physicochemical Properties of Diverse Hydrocarbons. 501-512
- Paolo Mazzatorta, Emilio Benfenati, Ciprian-Daniel Neagu, Giuseppina C. Gini:
Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling. 513-518 - István László, André Rassat:
The Geometric Structure of Deformed Nanotubes and the Topological Coordinates. 519-524 - Weida Tong, Huixiao Hong, Hong Fang, Qian Xie, Roger Perkins:
Decision Forest: Combining the Predictions of Multiple Independent Decision Tree Models. 525-531 - Milan Randic, Alexandru T. Balaban:
On A Four-Dimensional Representation of DNA Primary Sequences. 532-539 - 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 - Errol F. McCoy, Matthew J. Sykes:
Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions. 545-553 - Nolan E. Dean, Jeffrey E. Miller, Christopher J. Halkides, Michael Messina:
On the Possibility of Detecting Low Barrier Hydrogen Bonds with Kinetic Measurements. 554-559 - Andrey A. Toropov, T. Wayne Schultz:
Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants. 560-567 - David W. Miller:
A Chemical Class-Based Approach to Predictive Model Generation. 568-578 - Douglas M. Hawkins, Subhash C. Basak, Denise R. Mills:
Assessing Model Fit by Cross-Validation. 579-586 - Münevver Köküer, Fionn Murtagh, Norman D. McMillan, Sven Riedel, Brian O'Rourke, Katie Beverly, Andy T. Augousti, Julian Mason:
A Wavelet, Fourier, and PCA Data Analysis Pipeline: Application to Distinguishing Mixtures of Liquids. 587-594 - Michel Deza, Patrick W. Fowler, Mikhail Shtogrin:
Version of Zones and Zigzag Structure in Icosahedral Fullerenes and Icosadeltahedra. 595-599 - 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 - István Lukovits, Ante Graovac, Erika Kálmán, György Kaptay, Peter I. Nagy, Sonja Nikolic, Jaroslav Sytchev, Nenad Trinajstic:
Nanotubes: Number of Kekulé Structures and Aromaticity. 609-614 - Zhigang Zhou, Qianhuan Dai, Tong Gu:
A QSAR Model of PAHs Carcinogenesis Based on Thermodynamic Stabilities of Biactive Sites. 615-621
- 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 - Scott A. Wildman, Gordon M. Crippen:
Validation of DAPPER for 3D QSAR: Conformational Search and Chirality Metric. 629-636 - Ramón Bosque, Joaquim Sales:
A QSPR Study of O-H Bond Dissociation Energy in Phenols. 637-642 - Chenzhong Cao, Yuanbin Lin:
Correlation between the Glass Transition Temperatures and Repeating Unit Structure for High Molecular Weight Polymers. 643-650
- M. Letizia Barreca, Rosaria Gitto, Silvana Quartarone, Laura De Luca, Giovambattista De Sarro, Alba Chimirri:
Pharmacophore Modeling as an Efficient Tool in the Discovery of Novel Noncompetitive AMPA Receptor Antagonists. 651-655 - 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 - Manfred K. Warmuth, Jun Liao, Gunnar Rätsch, Michael Mathieson, Santosh Putta, Christian Lemmen:
Active Learning with Support Vector Machines in the Drug Discovery Process. 667-673 - David T. Manallack, Benjamin G. Tehan, Emanuela Gancia, Brian D. Hudson, Martyn G. Ford, David J. Livingstone, David C. Whitley, Will R. Pitt:
A Consensus Neural Network-Based Technique for Discriminating Soluble and Poorly Soluble Compounds. 674-679 - 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 - Scheila Furtado Braga, Douglas Soares Galvão:
A Structure-Activity Study of Taxol, Taxotere, and Derivatives Using the Electronic Indices Methodology (EIM). 699-706
Volume 43, Number 3, May 2003
- Jean-Loup Faulon, Donald P. Visco Jr., Ramdas S. Pophale:
The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies. 707-720 - Jean-Loup Faulon, Carla J. Churchwell, Donald P. Visco Jr.:
The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences. 721-734 - Hsi-Wu Wong, Xuegeng Li, Mark T. Swihart, Linda J. Broadbelt:
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation. 735-742 - Suresh B. Singh, Richard D. Hull, Eugene M. Fluder:
Text Influenced Molecular Indexing (TIMI): A Literature Database Mining Approach that Handles Text and Chemistry. 743-752 - Feng Yang, Zhen-Dong Wang, Yun-Ping Huang, Xiu-Rong Ding, Pei-jiang Zhou:
Modification of Wiener Index and Its Application. 753-756 - Peter Murray-Rust, Henry S. Rzepa:
Chemical Markup, XML, and the World Wide Web. 4. CML Schema. 757-772 - Qian-Nan Hu, Yi-Zeng Liang, Ya-Li Wang, Cheng-Jian Xu, Zhong-Da Zeng, Kai-Tai Fang, Xiao-Ling Peng, Hong Yin:
External Factor Variable Connectivity Index. 773-778 - Christian J. A. Heidorn, Kirsten Rasmussen, Bjørn G. Hansen, Ole Nørager, Remi Allanou, René Seynaeve, Stefan Scheer, Dag Kappes, Roberta Bernasconi:
IUCLID: An Information Management Tool for Existing Chemicals and Biocides. 779-786
- Rudolf Kiralj, Márcia M. C. Ferreira:
On Heteroaromaticity of Nucleobases. Bond Lengths as Multidimensional Phenomena. 787-809 - Miklos Feher, Jonathan M. Schmidt:
Fuzzy Clustering as a Means of Selecting Representative Conformers and Molecular Alignments. 810-818 - John D. Holliday, Naomie Salim, Martin Whittle, Peter Willett:
Analysis and Display of the Size Dependence of Chemical Similarity Coefficients. 819-828 - Robert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi:
OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design. 829-836 - Darko Butina, Joelle M. R. Gola:
Modeling Aqueous Solubility. 837-841 - Gunnar Brinkmann, Gilles Caporossi, Pierre Hansen:
A Survey and New Results on Computer Enumeration of Polyhex and Fusene Hydrocarbons. 842-851 - Sergey V. Trepalin, Andrey V. Skorenko, Konstantin V. Balakin, Anatoly F. Nasonov, Stanley A. Lang, Andrey A. Ivashchenko, Nikolay P. Savchuk:
Advanced Exact Structure Searching in Large Databases of Chemical Compounds. 852-860 - Jan Cz. Dobrowolski, Aleksander P. Mazurek:
Model Carbyne Knots vs Ideal Knots. 861-869 - Li Xing, Robert C. Glen, Robert D. Clark:
Predicting pKa by Molecular Tree Structured Fingerprints and PLS. 870-879 - Grozdana Bogdani, Lajos Jakab:
Pearson-type I Distribution Function for Polydisperse Polymer Systems. Molar Mass Distribution. 880-884 - Su J. Patankar, Peter C. Jurs:
Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors. 885-899 - Huanxiang Liu, Ruisheng Zhang, Feng Luan, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Diagnosing Breast Cancer Based on Support Vector Machines. 900-907 - John W. Raymond, Peter Willett:
Similarity Searching in Databases of Flexible 3D Structures Using Smoothed Bounded Distance Matrices. 908-916 - Gunnar Brinkmann, Patrick W. Fowler, C. Justus:
A Catalogue of Isomerization Transformations of Fullerene Polyhedra. 917-927 - Clarimar José Coelho, Roberto Kawakami Harrop Galvão, Mário César Ugulino de Araújo, Maria Fernanda Pimentel, Edvan Cirino da Silva:
A Linear Semi-infinite Programming Strategy for Constructing Optimal Wavelet Transforms in Multivariate Calibration Problems. 928-933 - Simona Funar-Timofei, Takahiro Suzuki, Joachim A. Paier, Andreas Steinreiber, Kurt Faber, Walter M. F. Fabian:
Quantitative Structure-Activity Relationships for the Enantioselectivity of Oxirane Ring-Opening Catalyzed by Epoxide Hydrolases. 934-940 - A. Michiel van Rhee:
Use of Recursion Forests in the Sequential Screening Process: Consensus Selection by Multiple Recursion Trees. 941-948 - Brian E. Mattioni, Gregory W. Kauffman, Peter C. Jurs, Laura L. Custer, Stephen K. Durham, Greg M. Pearl:
Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble. 949-963
- Shu-Shen Liu, Hai-Ling Liu, Chun-Sheng Yin, Lian-Sheng Wang:
VSMP: A Novel Variable Selection and Modeling Method Based on the Prediction. 964-969 - ShiWei Yin, Zhigang Shuai, Yilin Wang:
A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials. 970-977 - Krzysztof Kaczmarek, Beata Walczak, Sijmen de Jong, Bernard G. M. Vandeginste:
Matching 2D Gel Electrophoresis Images. 978-986
- Wolfgang H. B. Sauer, Matthias K. Schwarz:
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity. 987-1003 - Eugene Myshkin, Bingcheng Wang:
Chemometrical Classification of Ephrin Ligands and Eph Kinases Using GRID/CPCA Approach. 1004-1010 - Xiaoqin Xia, Michael J. Wise:
DiMSim: A Discrete-Event Simulator of Metabolic Networks. 1011-1019 - Jonas Boström, Markus Böhm, Klaus Gundertofte, Gerhard Klebe:
A 3D QSAR Study on a Set of Dopamine D4 Receptor Antagonists. 1020-1027 - 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 - Bo Kyeng Hou, Lawrence P. Wackett, Lynda B. M. Ellis:
Microbial Pathway Prediction: A Functional Group Approach. 1051-1057 - 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
Volume 43, Number 4, July 2003
- Gil Benkö, Christoph Flamm, Peter F. Stadler:
A Graph-Based Toy Model of Chemistry. 1085-1093 - 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 - Subhash C. Basak, Krishnan Balasubramanian, Brian D. Gute, Denise R. Mills, Anna Gorczynska, Szczepan Roszak:
Prediction of Cellular Toxicity of Halocarbons from Computed Chemodescriptors: A Hierarchical QSAR Approach. 1103-1109 - István Lukovits, Nenad Trinajstic:
Atomic Walk Counts of Negative Order. 1110-1114 - Gerta Rücker, Christoph Rücker:
Walking Backward: Walk Counts of Negative Order. 1115-1120 - Biye Ren:
Atom-Type-Based AI Topological Descriptors: Application in Structure-Boiling Point Correlations of Oxo Organic Compounds. 1121-1131 - Qingzhang Lü, Jian-Hui Jiang, Ru-Qin Yu, Guo-Li Shen:
A Genetic Algorithm Based on Prepotency Evolution Using Chaotic Initiation Used for Network Training. 1132-1137 - Bo Liao, Tian-Ming Wang:
General Combinatorics of RNA Hairpins and Cloverleaves. 1138-1142 - Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca:
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry. 1143-1150 - Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme. 1151-1157 - Michael P. Barnett:
Transformation of Harmonics for Molecular Calculations. 1158-1165 - Ana Gallegos Saliner, Lluís Amat, Ramon Carbó-Dorca, T. Wayne Schultz, Mark T. D. Cronin:
Molecular Quantum Similarity Analysis of Estrogenic Activity. 1166-1176 - Christel A. S. Bergström, Ulf Norinder, Kristina Luthman, Per Artursson:
Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. 1177-1185 - Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis:
Conformational Sampling by Self-Organization. 1186-1191 - Maykel Pérez González, Humberto González Díaz, Reinaldo Molina Ruiz, Miguel A. Cabrera, Ronal Ramos de Armas:
TOPS-MODE Based QSARs Derived from Heterogeneous Series of Compounds. Applications to the Design of New Herbicides. 1192-1199 - Latifa Douali, Didier Villemin, Driss Cherqaoui:
Neural Networks: Accurate Nonlinear QSAR Model for HEPT Derivatives. 1200-1207 - Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy:
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity. 1208-1217 - Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys. 1218-1225 - Eduardo J. Delgado, Joel B. Alderete:
Prediction of Henry's Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models. 1226-1230 - Jorge Gálvez:
Prediction of Molecular Volume and Surface of Alkanes by Molecular Topology. 1231-1239
- Ramón Bosque, Joaquim Sales, Elisabeth Bosch, Martí Rosés, María Celia García-Alvarez-Coque, J. R. Torres-Lapasió:
A QSPR Study of the p Solute Polarity Parameter to Estimate Retention in HPLC. 1240-1247
- Martin G. Grigorov, Hedwig Schlichtherle-Cerny, Michael Affolter, Sunil Kochhar:
Design of Virtual Libraries of Umami-Tasting Molecules. 1248-1258 - Ilie Fishtik, Ravindra Datta:
A Stoichiometric Approach to Quantitative Structure-Property Relationships (QSPR). 1259-1268 - Yuji Takaoka, Yutaka Endo, Susumu Yamanobe, Hiroyuki Kakinuma, Taketoshi Okubo, Youichi Shimazaki, Tomomi Ota, Shigeyuki Sumiya, Kensei Yoshikawa:
Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Compounds Are Assigned Scores Based on Chemists' Intuition. 1269-1275 - Helen M. McSparron, Martin J. Blythe, Christianna Zygouri, Irini A. Doytchinova, Darren R. Flower:
JenPep: A Novel Computational Information Resource for Immunobiology and Vaccinology. 1276-1287 - Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR Study of Ethyl 2-[(3-Methyl-2, 5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-B Mediated Gene Expression Based on Support Vector Machines. 1288-1296 - Craig L. Senese, Anton J. Hopfinger:
Receptor-Independent 4D-QSAR Analysis of a Set of Norstatine Derived Inhibitors of HIV-1 Protease. 1297-1307 - Roberta Susnow, Steven L. Dixon:
Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition. 1308-1315 - Miklos Feher, Eugen Deretey, Samir Roy:
BHB: A Simple Knowledge-Based Scoring Function to Improve the Efficiency of Database Screening. 1316-1327 - Bahram Hemmateenejad, Morteza Akhond, Ramin Miri, Mojtaba Shamsipur:
Genetic Algorithm Applied to the Selection of Factors in Principal Component-Artificial Neural Networks: Application to QSAR Study of Calcium Channel Antagonist Activity of 1, 4-Dihydropyridines (Nifedipine Analogous). 1328-1334
- Xavier Gironés, Ramon Carbó-Dorca:
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets J. Chem. Inf. Comput. Sci. 42, 1185-1193 (2002). 1335-1336
Volume 43, Number 5, September 2003
- Feng Yang, Zhen-Dong Wang, Yun-Ping Huang, Pei-jiang Zhou:
Modification of the Wiener Index. 2. 1337-1341 - Georgios V. Gkoutos, Henry S. Rzepa, Richard M. Clark, Osei Adjei, Harpal Johal:
Chemical Machine Vision: Automated Extraction of Chemical Metadata from Raster Images. 1342-1355
- Philip N. Judson, Jonathan D. Vessey:
A Comprehensive Approach to Argumentation. 1356-1363 - Philip N. Judson, Carol A. Marchant, Jonathan D. Vessey:
Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals. 1364-1370 - William G. Button, Philip N. Judson, Anthony Long, Jonathan D. Vessey:
Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics. 1371-1377 - Irene Luque Ruiz, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto:
Computer-Assisted Learning Using a Dialogue System for Virtual Teacher-Student Communication. 1378-1389 - Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu:
Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. 1390-1395 - Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu:
Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR. 1396-1402 - Jorge F. Magallanes, Jure Zupan, Darío Gomez, Silvia L. Reich, Laura Dawidowski, Neva Groselj:
The Mean Angular Distance Among Objects and Its Relationships with Kohonen Artificial Neural Networks. 1403-1411 - Suwipa Saen-oon, Supa Hannongbua, Peter Wolschann:
Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-Cl TIBO as Explained by Potential Energy Surface and 13C and 1H NMR Calculations, Based on ab initio and Density Functional Study. 1412-1422 - David T. Stanton:
On the Physical Interpretation of QSAR Models. 1423-1433 - Andrey A. Korytko, Klaus-Peter Schulz, Mark S. Madison, Morton E. Munk:
HOUDINI: A New Approach to Computer-Based Structure Generation. 1434-1446 - Klaus-Peter Schulz, Andrey A. Korytko, Morton E. Munk:
Applications of a HOUDINI-Based Structure Elucidation System. 1447-1456 - Jarmo Huuskonen:
Prediction of Soil Sorption Coefficient of a Diverse Set of Organic Chemicals From Molecular Structure. 1457-1462 - Jun Feng, Laura Lurati, Haojun Ouyang, Tracy Robinson, Yuanyuan Wang, Shenglan Yuan, S. Stanley Young:
Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods. 1463-1470 - Dorte B. Lerche, Peter B. Sørensen, Rainer Brüggemann:
Improved Estimation of the Ranking Probabilities in Partial Orders Using Random Linear Extensions by Approximation of the Mutual Ranking Probability. 1471-1480 - M. Michael Gromiha:
Importance of Native-State Topology for Determining the Folding Rate of Two-State Proteins. 1481-1485 - Marko Golicnik, Jure Stojan:
Generalized Theoretical and Practical Treatment of the Kinetics of an Enzyme-Catalyzed Reaction in the Presence of an Enzyme Equimolar Irreversible Inhibitor. 1486-1493 - Jerry Ray Dias:
Disjoint Molecular Orbitals in Nonalternant Conjugated Diradical Hydrocarbons. 1494-1501
- Gerrit Schüürmann, Simona Funar-Timofei:
Multilinear Regression and Comparative Molecular Field Analysis (CoMFA) of Azo Dye-Fiber Affinities. 2. Inclusion of Solution-Phase Molecular Orbital Descriptors. 1502-1512 - Boris Johnson-Restrepo, Leonardo Pacheco-Londoño, Jesús Olivero-Verbel:
Molecular Parameters Responsible for the Melting Point of 1, 2, 3-Diazaborine Compounds. 1513-1519 - Michele Seeber, Pier Giuseppe De Benedetti, Francesca Fanelli:
Molecular Dynamics Simulations of the Ligand-Induced Chemical Information Transfer in the 5-HT1A Receptor. 1520-1531
- Branimir Bertosa, Biserka Kojic-Prodic, Rebecca C. Wade, Michael Ramek, Stavroula Piperaki, Anna Tsantili-Kakoulidou, Sanja Tomic:
A New Approach To Predict the Biological Activity of Molecules Based on Similarity of Their Interaction Fields and the logP and logD Values: Application to Auxins. 1532-1541 - Fabio Zuccotto:
Pharmacophore Features Distributions in Different Classes of Compounds. 1542-1552 - Konstantin V. Balakin, Stanley A. Lang, Andrey V. Skorenko, Sergey E. Tkachenko, Andrey A. Ivashchenko, Nikolay P. Savchuk:
Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries. 1553-1562 - Julius Sipilä, Alan M. Hood, Michael W. H. Coughtrie, Jyrki Taskinen:
CoMFA Modeling of Enzyme Kinetics: Km Values for Sulfation of Diverse Phenolic Substrates by Human Catecholamine Sulfotransferase SULT1A3. 1563-1569 - Taesung Moon, Jin-Soo Song, Jin Kak Lee, Chang No Yoon:
QSAR Analysis of SH2-Binding Phosphopeptides: Using Interaction Energies and Cross-Correlation Coefficients. 1570-1575 - Csaba Hetényi, Uko Maran, Mati Karelson:
A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins. 1576-1583 - Mayuso Kuno, Rungtiva Palangsuntikul, Supa Hannongbua:
Investigation on an Orientation and Interaction Energy of the Water Molecule in the HIV-1 Reverse Transcriptase Active Site by Quantum Chemical Calculations. 1584-1590 - Dahua Pan, Yufeng J. Tseng, Anton J. Hopfinger:
Quantitative Structure-Based Design: Formalism and Application of Receptor-Dependent RD-4D-QSAR Analysis to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase. 1591-1607 - Thomas P. Stockfisch:
Partially Unified Multiple Property Recursive Partitioning (PUMP-RP): A New Method for Predicting and Understanding Drug Selectivity. 1608-1613 - Shashidhar N. Rao, Thomas P. Stockfisch:
Partially Unified Multiple Property Recursive Partitioning (PUMP-RP) Analyses of Cyclooxygenase (COX) Inhibitors. 1614-1622 - Santosh Putta, John Eksterowicz, Christian Lemmen, Robert V. Stanton:
A Novel Subshape Molecular Descriptor. 1623-1635 - Yulia V. Borodina, A. Sadym, Dmitrii Filimonov, V. Blinova, Alexander V. Dmitriev, Vladimir Poroikov:
Predicting Biotransformation Potential from Molecular Structure. 1636-1646 - Corwin Hansch, Alka Kurup:
QSAR of Chemical Polarizability and Nerve Toxicity. 2. 1647-1651 - Kenneth A. Marx, Philip O'Neil, Patrick Hoffman, M. L. Ujwal:
Data Mining the NCI Cancer Cell Line Compound GI50 Values: Identifying Quinone Subtypes Effective Against Melanoma and Leukemia Cell Classes. 1652-1667 - Jian Shen:
HAD: An Automated Database Tool for Analyzing Screening Hits in Drug Discovery. 1668-1672 - Steven M. Muskal, Sanjiv Kumar Jha, M. Phani Kishore, Prashant Tyagi:
A Simple and Readily Integratable Approach to Toxicity Prediction. 1673-1678 - Shijin Ren:
Modeling the Toxicity of Aromatic Compounds to Tetrahymena pyriformis: The Response Surface Methodology with Nonlinear Methods. 1679-1687 - Miguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J. García-March, M. Teresa Salabert-Salvador, Wladimiro Díaz Villanueva, María José Castro Bleda:
Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks. 1688-1702 - Vitaly P. Solov'ev, Alexandre Varnek:
Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure-Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method. 1703-1719
- Anselm H. C. Horn:
Essentials of Computational Chemistry, Theories and Models By Christopher J. Cramer. Wiley 2002, ISBN 0-471-48551-9. 1720-1720 - Ivan Gutman:
QSPR/QSAR Studies by Molecular Descriptors By Mircea V. Diudea. Nova Science Publishers 2001, ISBN 1-5672-859-0. 1720-1721 - Robert E. Buntrock:
Library Handbook for Organic Chemists By Andrew Poss. Chemical Publishing 2000, ISBN 0-8206-0361-9. 1721-1722 - Douglas J. Klein:
Applied Finite Group Actions By Adalbert Kerber. Springer-Verlag 1999, ISBN 35-4065-9412. 1722-1723
- Milan Randic, Alexandru T. Balaban:
On a Four-Dimensional Representation of DNA Primary Sequences [Journal of Chemical Information and Computer Sciences 43, 532-539 (2003)]. 1724-1724
Volume 43, Number 6, November 2003
- Valdomiro Lacerda Martins, Luciano Farias de Almeida, Suzana Limeira de Castro, Roberto Kawakami Harrop Galvão, Mário César Ugulino de Araújo, Edvan Cirino da Silva:
A Multiscale Wavelet Data Treatment for Reliable Localization of Inflection Points for Analytical Purposes. J. Chem. Inf. Comput. Sci. 43(6): 1725-1732 (2003) - Christoph Steinbeck, Stefan Krause, Stefan Kuhn:
NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components. 1733-1739 - Peter Røgen, Robert Sinclair:
Computing a New Family of Shape Descriptors for Protein Structures. 1740-1747 - Zheng Rong Yang, Kuo-Chen Chou:
Mining Biological Data Using Self-Organizing Map. 1748-1753
- Jaroslaw Polanski, Rafal Gieleciak, Miroslaw Wyszomirski:
Comparative Molecular Surface Analysis (CoMSA) for Modeling Dye-Fiber Affinities of the Azo and Anthraquinone Dyes. 1754-1762 - M. Lawrence Ellzey Jr., Dino Villagran:
Finite Group Theory for Large Systems. 2. Generating Relations and Irreducible Representations for the Icosahedral Point Group, h. 1763-1770 - Rainer Brüggemann, Gerhard Welzl, Kristina Voigt:
Order Theoretical Tools for the Evaluation of Complex Regional Pollution Patterns. 1771-1779 - Samuli-Petrus Korhonen, Kari Tuppurainen, Reino Laatikainen, Mikael Peräkylä:
FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set. 1780-1793 - Alan R. Katritzky, Alexander A. Oliferenko, Polina V. Oliferenko, Ruslan Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, William E. Acree Jr.:
A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents. 1794-1805 - Alan R. Katritzky, Alexander A. Oliferenko, Polina V. Oliferenko, Ruslan Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, William E. Acree Jr.:
A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents. 1806-1814 - V. Kozic, L. C. Lipus:
Magnetic Water Treatment for a Less Tenacious Scale. 1815-1819 - Scott A. McMillan, Ned C. Haubein, Randall Q. Snurr, Linda J. Broadbelt:
Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom. 1820-1828 - Rozália Vanyúr, Károly Héberger, Judit Jakus:
Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules. 1829-1836 - Gunnar Brinkmann, Patrick W. Fowler:
A Catalogue of Growth Transformations of Fullerene Polyhedra. 1837-1843 - Danko Milosevic, Danica Batinic, Pasko Konjevoda, Nenad Blau, Nikola Stambuk, Ljiljana Nizic, Kristina Vrljicak, Danko Batinic:
Analysis of Calcium, Oxalate, and Citrate Interaction in Idiopathic Calcium Urolithiasis in Children. 1844-1847 - Yuan H. Zhao, Michael H. Abraham, Andreas M. Zissimos:
Determination of McGowan Volumes for Ions and Correlation with van der Waals Volumes. 1848-1854 - Peter Lind, Tatiana Maltseva:
Support Vector Machines for the Estimation of Aqueous Solubility. 1855-1859 - Elena V. Konstantinova, Maxim V. Vidyuk:
Discriminating Tests of Information and Topological Indices. Animals and Trees. 1860-1871 - Wenbin Liu, Lin Gao, Xiangrong Liu, Shudong Wang, Jin Xu:
Solving the 3-SAT Problem Based on DNA Computing. 1872-1875 - Chen Jiang, Yougui Li, Qingshan Tian, Tianpa You:
QSAR Study of Catalytic Asymmetric Reactions with Topological Indices. 1876-1881 - Evgeny Byvatov, Uli Fechner, Jens Sadowski, Gisbert Schneider:
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. 1882-1889 - Barry K. Lavine, Charles E. Davidson, Curt M. Breneman, William P. Katt:
Electronic van der Waals Surface Property Descriptors and Genetic Algorithms for Developing Structure-Activity Correlations in Olfactory Databases. 1890-1905 - Jeffrey J. Sutherland, Lee A. O'Brien, Donald F. Weaver:
Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships. 1906-1915 - S. Stanley Young, Marcia Wang, Fei Gu:
Design of Diverse and Focused Combinatorial Libraries Using an Alternating Algorithm. 1916-1921 - Dusanka Janezic, Matej Praprotnik:
Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density. 1922-1927 - Eduardo J. Delgado, Joel B. Alderete, Gonzalo A. Jaña:
A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula. 1928-1932 - Huafeng Xu, Dimitris K. Agrafiotis:
Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic. 1933-1941 - Gordon G. Cash:
Immanants and Immanantal Polynomials of Chemical Graphs. 1942-1946 - Vladimir Svetnik, Andy Liaw, Christopher Tong, J. Christopher Culberson, Robert P. Sheridan, Bradley P. Feuston:
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling. 1947-1958 - Yiyu Cheng, Minjun Chen, William J. Welsh:
Fractal Fingerprinting of Chromatographic Profiles Based on Wavelet Analysis and Its Application To Characterize the Quality Grade of Medicinal Herbs. 1959-1965 - Cyril Ruckebusch, Ludovic Duponchel, Bernard Sombret, Jean-Pierre Huvenne, Javier Saurina:
Time-Resolved Step-Scan FT-IR Spectroscopy: Focus on Multivariate Curve Resolution. 1966-1973 - Arja Asikainen, Juhani Ruuskanen, Kari Tuppurainen:
Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity. 1974-1981 - Michael K. Gilson, Hillary S. R. Gilson, Michael J. Potter:
Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms. 1982-1997 - Chunsheng Yang, Chongli Zhong:
Modified Connectivity Indices and Their Application to QSPR Study. 1998-2004 - Yong Feng, Lei Liu, Jin-Ti Wang, Hao Huang, Qing-Xiang Guo:
Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies. 2005-2013 - Wenbin Liu, Shudong Wang, Lin Gao, Fengyue Zhang, Jin Xu:
DNA Sequence Design Based on Template Strategy. 2014-2018 - Michael J. Sorich, John O. Miners, Ross A. McKinnon, David A. Winkler, Frank R. Burden, Paul A. Smith:
Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms. 2019-2024 - P. M. Kroonenberg, William J. Dunn, J. J. F. Commandeur:
Consensus Molecular Alignment Based on Generalized Procrustes Analysis. 2025-2032 - Xavier Gironés, Ramon Carbó-Dorca, Robert Ponec:
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures. 2033-2038 - Artem Cherkasov:
Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges. 2039-2047 - Vladimir V. Zernov, Konstantin V. Balakin, Andrey A. Ivaschenko, Nikolay P. Savchuk, Igor V. Pletnev:
Drug Discovery Using Support Vector Machines. The Case Studies of Drug-likeness, Agrochemical-likeness, and Enzyme Inhibition Predictions. 2048-2056 - Ludovic Duponchel, Waiss Elmi-Rayaleh, Cyril Ruckebusch, Jean-Pierre Huvenne:
Multivariate Curve Resolution Methods in Imaging Spectroscopy: Influence of Extraction Methods and Instrumental Perturbations. 2057-2067 - Kerby Shedden, Julie Brumer, Young Tae Chang, Gustavo R. Rosania:
Chemoinformatic Analysis of a Supertargeted Combinatorial Library of Styryl Molecules. 2068-2080
- Jaroslaw Polanski, Andrzej Bak:
Modeling Steric and Electronic Effects in 3D- and 4D-QSAR Schemes: Predicting Benzoic pKa Values and Steroid CBG Binding Affinities. 2081-2092
- Viera Lukacova, Stefan Balaz:
Multimode Ligand Binding in Receptor Site Modeling: Implementation in CoMFA. 2093-2105 - Shijin Ren, Hyunjoong Kim:
Comparative Assessment of Multiresponse Regression Methods for Predicting the Mechanisms of Toxic Action of Phenols. 2106-2110 - Nathan R. McElroy, E. D. Thompson, Peter C. Jurs:
Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells. 2111-2119 - L. Mark Hall, Lowell H. Hall, Lemont B. Kier:
Modeling Drug Albumin Binding Affinity with E-State Topological Structure Representation. 2120-2128 - Juan M. Luco, Adriana P. Salinas, Angel A. J. Torriero, Rodolfo Nieto Vázquez, Julio Raba, Eduardo Marchevsky:
Immobilized Artificial Membrane Chromatography: Quantitative Structure-Retention Relationships of Structurally Diverse Drugs. 2129-2136 - Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors. 2137-2152 - Karsten H. Siegmund, Ulrich E. Steiner, Clemens Richert:
ChipCheck-A Program Predicting Total Hybridization Equilibria for DNA Binding to Small Oligonucleotide Microarrays. 2153-2162 - J. Kevin Lanctôt, Santosh Putta, Christian Lemmen, Jonathan Greene:
Using Ensembles to Classify Compounds for Drug Discovery. 2163-2169 - Jianzhong Liu, Dahua Pan, Yufeng J. Tseng, Anton J. Hopfinger:
4D-QSAR Analysis of a Series of Antifungal P450 Inhibitors and 3D-Pharmacophore Comparisons as a Function of Alignment. 2170-2179 - Craig L. Senese, Anton J. Hopfinger:
A Simple Clustering Technique To Improve QSAR Model Selection and Predictivity: Application to a Receptor Independent 4D-QSAR Analysis of Cyclic Urea Derived Inhibitors of HIV-1 Protease. 2180-2193
- Muthukumarasamy Karthikeyan:
PharmTree 2.1. 2194-2195 - Robert E. Buntrock:
The Chemical Thesaurus 3.1. 2196-2197 - Loren D. Mendelsohn:
Houben-Weyl and Science of Synthesis, Web Versions. 2198-2199
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