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Journal of Chemical Information and Computer Sciences, Volume 41
Volume 41, Number 1, January 2001
- 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
- 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
- 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
- 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
- Jürgen Bajorath:
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening. 233-245
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Danail Bonchev, Eric Markel, Armen Dekmezian:
Topological Analysis of Long-Chain Branching Patterns in Polyolefins. 1274-1285
- 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
- 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
- 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
- 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
- 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
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