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ORCIDJournal of Chemical Information and Modeling, Volume 44
Volume 44, Number 1, January 2004
- Douglas M. Hawkins:
The Problem of Overfitting. 1-12
- Cheng-de Lin, Peng Tang:
Kekulé Count in Capped Zigzag Boron-Nitride Nanotubes. 13-20 - Jeffrey W. Godden, John R. Furr, Ling Xue, Florence L. Stahura, Jürgen Bajorath:
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality. 21-29 - Gonzalo Cerruela García
, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Step-by-Step Calculation of All Maximum Common Substructures through a Constraint Satisfaction Based Algorithm. 30-41
- Lionello Pogliani:
Encoding the Core Electrons with Graph Concepts. 42-49 - Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Benzenoid Hydrocarbons. 2. Catacondensed Coronoids. 50-59 - Francisco Torrens:
Table of Periodic Properties of Fullerenes Based on Structural Parameters. 60-67 - Guillermo Restrepo, Héber Mesa, Eugenio-José Llanos, José-Luis Villaveces:
Topological Study of the Periodic System. 68-75 - Thy-Hou Lin, Huang-Te Li, Keng-Chang Tsai:
Implementing the Fisher's Discriminant Ratio in a k-Means Clustering Algorithm for Feature Selection and Data Set Trimming. 76-87 - Sukjoon Yoon, William J. Welsh:
Identification of a Minimal Subset of Receptor Conformations for Improved Multiple Conformation Docking and Two-Step Scoring. 88-96 - Julius Sipilä, Jyrki Taskinen:
CoMFA Modeling of Human Catechol O-Methyltransferase Enzyme Kinetics. 97-104 - Paolo Mazzatorta, Emilio Benfenati, Paola Lorenzini, Marco Vighi:
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques. 105-112 - Teuta Pilizota, Bono Lucic, Nenad Trinajstic:
Use of Variable Selection in Modeling the Secondary Structural Content of Proteins from Their Composition of Amino Acid Residues. 113-121 - Frederik E. Leys, Claudio Amovilli, Norman H. March:
Topology, Connectivity, and Electronic Structure of C and B Cages and the Corresponding Nanotubes. 122-135 - Alan R. Katritzky, Kaido Tämm, Minati Kuanar, Dan C. Fara, Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers:
Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment. 136-142 - James N. Cawse, Manfred Baerns, Martin Holena:
Efficient Discovery of Nonlinear Dependencies in a Combinatorial Catalyst Data Set. 143-146 - Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 1. Method and Validations. 147-153 - Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 2. Applications in QSAR Studies of HIV-1 Reverse Transcriptase and Dihydrofolate Reductase Inhibitors. 154-160 - Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs. 161-167 - Daniel Faller, Thomas Reinheckel, Daniel Wenzler, Sascha Hagemann, Ke Xiao, Josef Honerkamp, Christoph Peters, Thomas Dandekar, Jens Timmer:
An Open Source Protein Gel Documentation System for Proteome Analyses. 168-169 - Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling:
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier. 170-178 - Andrey A. Toropov, Kunal Roy:
QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants. 179-186 - Tomas Öberg:
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure-Property Relationship for Prediction and Validation. 187-192
- Xueguang Shao, Haiyan Jiang, Wensheng Cai:
Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to N = 330. 193-199 - Christian Th. Klein, Dominik Kaiser, Gerhard F. Ecker:
Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis. 200-209
- Prasanna A. Datar, Prashant V. Desai, Evans C. Coutinho:
A 3D-QSAR of Angiotensin II (AT1) Receptor Antagonists Based on Receptor Surface Analysis. 210-220 - David T. Stanton, Prakash J. Madhav, Larry J. Wilson, Timothy W. Morris, Paul M. Hershberger, Christian N. Parker:
Development of a Quantitative Structure-Activity Relationship Model for Inhibition of Gram-positive Bacterial Cell Growth by Biarylamides. 221-229 - Chenzhong Liao, Aihua Xie, Leming M. Shi, Jiaju Zhou, Xianping Lu:
Eigenvalue Analysis of Peroxisome Proliferator-Activated Receptor gamma Agonists. 230-238 - Marc Adenot, Roger Lahana:
Blood-Brain Barrier Permeation Models: Discriminating between Potential CNS and Non-CNS Drugs Including P-Glycoprotein Substrates. 239-248 - Xueliang Fang, Lei Shao, Hui Zhang, Shaomeng Wang:
Web-Based Tools for Mining the NCI Databases for Anticancer Drug Discovery. 249-257 - Tatiana I. Netzeva, John C. Dearden, Robert Edwards, Andrew D. P. Worgan, Mark T. D. Cronin:
QSAR Analysis of the Toxicity of Aromatic Compounds to Chlorella vulgaris in a Novel Short-Term Assay. 258-265 - Tingjun Hou, Ke Xia, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. 266-275 - Nicolas Baurin, Jean-Christophe Mozziconacci, Eric Arnoult, Philippe Chavatte, Christophe Marot, Luc Morin-Allory:
2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database. 276-285 - Marvin Carmack:
Chirality of the Disulfide in the Prion Proteins. 286-288
Volume 44, Number 2, March 2004
- Dusanka Janezic, Ante Graovac:
The Eighteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences June 23-28, 2003 Dubrovnik, Croatia. 289 - Pavo Dubcek, Aleksandra Turkovic, Zorica Crnjak Orel, Bozidar Etlinger, Sigrid Bernstorff:
Synchrotron Light Scattering on Nanostructured V/Ce Oxide Films Intercalated with Li+ Ions. 290-295 - Ivan Gutman, Damir Vukicevic, Ante Graovac, Milan Randic:
Algebraic Kekulé Structures of Benzenoid Hydrocarbons. 296-299 - Alessandra Roncaglioni, Marjana Novic, Marjan Vracko, Emilio Benfenati:
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method. 300-309 - Philippe Huetz, Ezatul Ezleen Kamarulzaman, Habibah A. Wahab, Janez Mavri:
Chemical Reactivity as a Tool To Study Carcinogenicity: Reaction between Estradiol and Estrone 3, 4-Quinones Ultimate Carcinogens and Guanine. 310-314 - István László:
The Electronic Structure of Nonpolyhex Carbon Nanotubes. 315-322 - Franziska Berger, Christoph Flamm, Petra M. Gleiss, Josef Leydold, Peter F. Stadler:
Counterexamples in Chemical Ring Perception. 323-331 - Claudia Fried, Wim Hordijk, Sonja J. Prohaska, Claus R. Stadler, Peter F. Stadler:
The Footprint Sorting Problem. 332-338 - Neva Groselj, Jure Zupan, Silvia L. Reich, Laura Dawidowski, Darío Gomez, Jorge F. Magallanes:
2D Mapping by Kohonen Networks of the Air Quality Data From a Large City. 339-346 - Éva Tüdos, András Fiser, Ágnes Simon, Zsuzsanna Dosztányi, Mónika Fuxreiter, Csaba Magyar, István Simon:
Noncovalent Cross-links in Context with Other Structural and Functional Elements of Proteins. 347-351 - Marjan Vracko, Andrezej Szymoszek, Pierluigi Barbieri:
Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and "Spectrum-like Representation" As Descriptors. 352-358 - Urban Borstnik, Milan Hodoscek, Dusanka Janezic:
Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters. 359-364 - Milan Randic:
Algebraic Kekulé Formulas for Benzenoid Hydrocarbons. 365-372 - Milan Randic:
Wiener-Hosoya Index - A Novel Graph Theoretical Molecular Descriptor. 373-377 - Christoph Rücker, Gerta Rücker, Steven H. Bertz:
Organic Synthesis - Art or Science?. 378-386 - Andrzej Sikorski, Piotr Romiszowski:
Properties of Grafted Amphiphilic Chains. A Computer Simulation Study. 387-392 - Piotr Romiszowski, Andrzej Sikorski:
Properties of Star-Branched Polymer Brushes. 393-398 - Matevz Pompe, Joe M. Davis, Clint D. Samuel:
Prediction of Thermodynamic Parameters in Gas Chromatography from Molecular Structure: Hydrocarbons. 399-409 - István Lukovits, Dusanka Janezic:
Enumeration of Conjugated Circuits in Nanotubes. 410-414 - Ante Milicevic, Sonja Nikolic, Nenad Trinajstic:
Coding and Ordering Kekulé Structures. 415-421 - Adolf Miklavc, Darko Kocjan:
Entropic Trapping Binding Mechanism: Its Likely Role in Receptor-Ligand and Other Biochemical Systems. 422-426
- Jean-Loup Faulon, Michael J. Collins, Robert D. Carr:
The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences. 427-436 - Qian-Nan Hu, Yi-Zeng Liang, Xiao-Ling Peng, Hong Yin, Kai-Tai Fang:
Structural Interpretation of a Topological Index. 1. External Factor Variable Connectivity Index (EFVCI). 437-446 - Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 1. Extraction of Topological Properties. 447-461 - Peter Murray-Rust, Henry S. Rzepa, Mark J. Williamson, Egon L. Willighagen:
Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators. 462-469
- Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora:
Data Shaving: A Focused Screening Approach. 470-479 - Judith M. Rollinger, Sabine Haupt, Hermann Stuppner, Thierry Langer:
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example. 480-488 - Yongquan Han, Christoph Steinbeck:
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation. 489-498 - Omowunmi Sadik, Walker H. Land Jr., Adam K. Wanekaya, Michiko Uematsu, Mark J. Embrechts, Lut Wong, Dale Leibensperger, Alex Volykin:
Detection and Classification of Organophosphate Nerve Agent Simulants Using Support Vector Machines with Multiarray Sensors. 499-507 - Xinhua Li, Maolin Hu, Hongping Xiao:
A Novel Definition of the Overall Hyper-Wiener Index for Unsaturated Hydrocarbons. 508-514 - Enrique Molina Pérez, Humberto González Díaz, Maykel Pérez González, Elismary Rodríguez, Eugenio Uriarte:
Designing Antibacterial Compounds through a Topological Substructural Approach. 515-521 - Evgenii A. Smolenskii:
The Wiener Distance Matrix for Acyclic Compounds and Polymers. 522-528 - Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek:
Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies. 529-541 - Joachim Braun, Ralf Gugisch, Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker:
MOLGEN-CID - A Canonizer for Molecules and Graphs Accessible through the Internet. 542-548 - Jonathan G. Huddleston, Heather D. Willauer, Marcel T. Burney, Lakeshia J. Tate, Ashley D. Carruth, Robin D. Rogers:
Comparison of an Empirical and a Theoretical Linear Solvation Energy Relationship Applied to the Characterization of Solute Distribution in a Poly(ethylene) Glycol-Salt Aqueous Biphasic System. 549-558 - Kunal Roy, Gopinath Ghosh:
QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes. 559-567 - Petr V. Nazarov, Vladimir V. Apanasovich, Vladimir M. Lutkovski, Mikalai M. Yatskou, Rob B. M. Koehorst, Marcus A. Hemminga:
Artificial Neural Network Modification of Simulation-Based Fitting: Application to a Protein-Lipid System. 568-574 - Francisco Torrens:
A Chemical Index Inspired by Biological Plastic Evolution: Valence-Isoelectronic Series of Aromatics. 575-581 - Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha:
Combinatorial QSAR of Ambergris Fragrance Compounds. 582-595 - Julian M. Ivanov:
Molecular Symmetry Perception. 596-600 - John W. Raymond, Mehran Jalaie, Mary P. Bradley:
Conditional Probability: A New Fusion Method for Merging Disparate Virtual Screening Results. 601-609 - Teodora Ivanciuc, Douglas J. Klein:
Parameter-Free Structure-Property Correlation via Progressive Reaction Posets for Substituted Benzenes. 610-617 - Rainer Brüggemann, Peter B. Sørensen, Dorte B. Lerche, Lars Carlsen:
Estimation of Averaged Ranks by a Local Partial Order Model. 618-625 - Andreas Teckentrup, Hans Briem, Johann Gasteiger:
Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits. 626-634 - Jen-Shiang K. Yu, Jenn-Kang Hwang, Chuan Yi Tang, Chin-Hui Yu:
Numerical Performance and Throughput Benchmark for Electronic Structure Calculations in PC-Linux Systems with New Architectures, Updated Compilers, and Libraries. 635-642 - Nicolas Baurin, R. Baker, Christine M. Richardson, I-Jen Chen, Nicolas Foloppe, Andrew Potter, A. Jordan, Stephen D. Roughley, Martin J. Parratt, P. Greaney, D. Morley, Roderick E. Hubbard:
Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds. 643-651 - Lei Liu, Yao Fu, Rui Liu, Rui-Qiong Li, Qing-Xiang Guo:
Hammett Equation and Generalized Pauling's Electronegativity Equation. 652-657 - Bernd Ehresmann, Marcel J. de Groot, Alexander Alex, Timothy Clark:
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. 658-668 - C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines. 669-677 - Chenzhong Cao, Li Liu:
Topological Steric Effect Index and Its Application. 678-687
- Ernesto Estrada, Grace Patlewicz, Yaquelin Gutierrez:
From Knowledge Generation to Knowledge Archive. A General Strategy Using TOPS-MODE with DEREK To Formulate New Alerts for Skin Sensitization. 688-698
- Wei Deng, Curt M. Breneman, Mark J. Embrechts:
Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods. 699-703 - Gilles Klopman, Suman K. Chakravarti, Hao Zhu, Julian M. Ivanov, Roustem D. Saiakhov:
ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases. 704-715 - Michael Daszykowski, Beata Walczak, Qing-S. Xu, Frederik F. D. Daeyaert, Marc R. de Jonge, Jan Heeres, Lucien M. H. Koymans, Paul J. Lewi, H. Maarten Vinkers, Paul A. J. Janssen, Desire L. Massart:
Classification and Regression Trees-Studies of HIV Reverse Transcriptase Inhibitors. 716-726 - Robert P. Sheridan, Joseph Shpungin:
Calculating Similarities between Biological Activities in the MDL Drug Data Report Database. 727-740 - Jian-Ding Qiu, Ruping Liang, Xiaoyong Zou, Jinyuan Mo:
Prediction of Transmembrane Proteins Based on the Continuous Wavelet Transform. 741-747 - Hongmao Sun:
A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption. 748-757 - Chris L. Waller:
A Comparative QSAR Study Using CoMFA, HQSAR, and FRED/SKEYS Paradigms for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds. 758-765
- 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, 2137-2152 (2003)]. 766-770
Volume 44, Number 3, May 2004
- Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Sergey G. Molodtsov, Gary E. Martin, Eduard R. Martirosian:
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments. 771-792
- Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson:
Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment. 793-806 - Anu J. Tervo, Tommi H. Nyrönen, Toni Rönkkö, Antti Poso:
Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment. 807-816 - Jan K. Rainey, M. Cynthia Goh:
Statistically Based Reduced Representation of Amino Acid Side Chains. 817-830 - João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic:
Chirality Codes and Molecular Structure. 831-836 - Christian Hofbauer, Hans Lohninger, András Aszódi:
SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison. 837-847 - Olivier Lamarche, James A. Platts, Anne Hersey:
Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties. 848-855 - Robert P. Bywater, Thomas A. Poulsen, Peter Røgen, Poul G. Hjorth:
De Novo Generation of Molecular Structures Using Optimization To Select Graphs on a Given Lattice. 856-861 - Robert Kirk DeLisle, Steven L. Dixon:
Induction of Decision Trees via Evolutionary Programming. 862-870 - Romano T. Kroemer, Anna Vulpetti, Joseph J. McDonald, Douglas C. Rohrer, Jean-Yves Trosset, Fabrizio Giordanetto, Simona Cotesta, Colin McMartin, Mats Kihlén, Pieter F. W. Stouten:
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations. 871-881 - Fabrizio Giordanetto, Simona Cotesta, Cornel Catana, Jean-Yves Trosset, Anna Vulpetti, Pieter F. W. Stouten, Romano T. Kroemer:
Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms. 882-893 - John D. Holliday, Sarah L. Rodgers, Peter Willett, Min-You Chen, Mahdi Mahfouf, Kevin Lawson, Graham Mullier:
Clustering Files of Chemical Structures Using the Fuzzy k-Means Clustering Method. 894-902 - Igor Novak:
Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes. 903-906 - Chaoxiong Ma, Xueguang Shao:
Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra. 907-911 - Jason A. Morrill, Robert E. Jensen, Phillip H. Madison, Cary F. Chabalowski:
Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method. 912-920 - Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm. 921-930 - Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA). 931-939 - Yuri Binev, João Aires-de-Sousa:
Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks. 940-945 - Yuri Binev, Marta Corvo, João Aires-de-Sousa:
The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks. 946-949 - C. X. Xue, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan:
Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines. 950-957 - Eduardo J. Delgado,