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ORCIDJournal 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