J. Chem. Inf. Comput. Sci.

Keyphrases

Publications

volume 43, number 6, 2003

Rozália Vanyúr, Károly Héberger, Judit Jakus
Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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 (6) (2003)
Yuan H. Zhao, Michael H. Abraham, Andreas M. Zissimos
Determination of McGowan Volumes for Ions and Correlation with van der Waals Volumes. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Huafeng Xu, Dimitris K. Agrafiotis
Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Wenbin Liu, Lin Gao, Xiangrong Liu, Shudong Wang, Jin Xu
Solving the 3-SAT Problem Based on DNA Computing. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Scott A. McMillan, Ned C. Haubein, Randall Q. Snurr, Linda J. Broadbelt
Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Arja Asikainen, Juhani Ruuskanen, Kari Tuppurainen
Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Rainer Brüggemann, Gerhard Welzl, Kristina Voigt
Order Theoretical Tools for the Evaluation of Complex Regional Pollution Patterns. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
P. M. Kroonenberg, William J. Dunn, J. J. F. Commandeur
Consensus Molecular Alignment Based on Generalized Procrustes Analysis. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Nathan R. McElroy, E. D. Thompson, Peter C. Jurs
Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Christoph Steinbeck, Stefan Krause, Stefan Kuhn
NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Kerby Shedden, Julie Brumer, Young Tae Chang, Gustavo R. Rosania
Chemoinformatic Analysis of a Supertargeted Combinatorial Library of Styryl Molecules. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
J. Kevin Lanctôt, Santosh Putta, Christian Lemmen, Jonathan Greene
Using Ensembles to Classify Compounds for Drug Discovery. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Artem Cherkasov
Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Viera Lukacova, Stefan Balaz
Multimode Ligand Binding in Receptor Site Modeling: Implementation in CoMFA. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Ludovic Duponchel, Waiss Elmi-Rayaleh, Cyril Ruckebusch, Jean-Pierre Huvenne
Multivariate Curve Resolution Methods in Imaging Spectroscopy: Influence of Extraction Methods and Instrumental Perturbations. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Gordon G. Cash
Immanants and Immanantal Polynomials of Chemical Graphs. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Cyril Ruckebusch, Ludovic Duponchel, Bernard Sombret, Jean-Pierre Huvenne, Javier Saurina
Time-Resolved Step-Scan FT-IR Spectroscopy: Focus on Multivariate Curve Resolution. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Gunnar Brinkmann, Patrick W. Fowler
A Catalogue of Growth Transformations of Fullerene Polyhedra. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Elena V. Konstantinova, Maxim V. Vidyuk
Discriminating Tests of Information and Topological Indices. Animals and Trees. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Jaroslaw Polanski, Andrzej Bak
Values and Steroid CBG Binding Affinities. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Robert E. Buntrock
The Chemical Thesaurus 3.1. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
M. Lawrence Ellzey Jr., Dino Villagran
. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Xavier Gironés, Ramon Carbó-Dorca, Robert Ponec
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Muthukumarasamy Karthikeyan
PharmTree 2.1. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Peter Lind, Tatiana Maltseva
Support Vector Machines for the Estimation of Aqueous Solubility. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Loren D. Mendelsohn
, Web Versions. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
S. Stanley Young, Marcia Wang, Fei Gu
Design of Diverse and Focused Combinatorial Libraries Using an Alternating Algorithm. J. Chem. Inf. Comput. Sci. 43 (6) (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) (2003)
Zheng Rong Yang, Kuo-Chen Chou
Mining Biological Data Using Self-Organizing Map. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Chunsheng Yang, Chongli Zhong
Modified Connectivity Indices and Their Application to QSPR Study. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Shijin Ren, Hyunjoong Kim
Comparative Assessment of Multiresponse Regression Methods for Predicting the Mechanisms of Toxic Action of Phenols. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Chen Jiang, Yougui Li, Qingshan Tian, Tianpa You
QSAR Study of Catalytic Asymmetric Reactions with Topological Indices. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Jeffrey J. Sutherland, Lee A. O'Brien, Donald F. Weaver
Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
L. Mark Hall, Lowell H. Hall, Lemont B. Kier
Modeling Drug Albumin Binding Affinity with E-State Topological Structure Representation. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Wenbin Liu, Shudong Wang, Lin Gao, Fengyue Zhang, Jin Xu
DNA Sequence Design Based on Template Strategy. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Dusanka Janezic, Matej Praprotnik
Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density. J. Chem. Inf. Comput. Sci. 43 (6) (2003)