Volume 44,
Number 1,
January 2004
Perspective
Articles Chemical Information
Chemical Computation
- Lionello Pogliani:
Encoding the Core Electrons with Graph Concepts.
42-49
Electronic Edition (link) BibTeX
- Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Benzenoid Hydrocarbons. 2. Catacondensed Coronoids.
50-59
Electronic Edition (link) BibTeX
- Francisco Torrens:
Table of Periodic Properties of Fullerenes Based on Structural Parameters.
60-67
Electronic Edition (link) BibTeX
- Guillermo Restrepo, Héber Mesa, Eugenio-José Llanos, José-Luis Villaveces:
Topological Study of the Periodic System.
68-75
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Sukjoon Yoon, William J. Welsh:
Identification of a Minimal Subset of Receptor Conformations for Improved Multiple Conformation Docking and Two-Step Scoring.
88-96
Electronic Edition (link) BibTeX
- Julius Sipilä, Jyrki Taskinen:
CoMFA Modeling of Human Catechol O-Methyltransferase Enzyme Kinetics.
97-104
Electronic Edition (link) BibTeX
- Paolo Mazzatorta, Emilio Benfenati, Paola Lorenzini, Marco Vighi:
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques.
105-112
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Frederik E. Leys, Claudio Amovilli, Norman H. March:
Topology, Connectivity, and Electronic Structure of C and B Cages and the Corresponding Nanotubes.
122-135
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- James N. Cawse, Manfred Baerns, Martin Holena:
Efficient Discovery of Nonlinear Dependencies in a Combinatorial Catalyst Data Set.
143-146
Electronic Edition (link) BibTeX
- Ting-Lan Chiu, Sung-Sau So:
Development of Neural Network QSPR Models for Hansch Substituent Constants. 1. Method and Validations.
147-153
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- H. X. Liu, R. S. Zhang, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan:
Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs.
161-167
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Andrey A. Toropov, Kunal Roy:
QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants.
179-186
Electronic Edition (link) BibTeX
- Tomas Öberg:
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure-Property Relationship for Prediction and Validation.
187-192
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Chenzhong Liao, Aihua Xie, Leming Shi, Jiaju Zhou, Xianping Lu:
Eigenvalue Analysis of Peroxisome Proliferator-Activated Receptor gamma Agonists.
230-238
Electronic Edition (link) BibTeX
- Marc Adenot, Roger Lahana:
Blood-Brain Barrier Permeation Models: Discriminating between Potential CNS and Non-CNS Drugs Including P-Glycoprotein Substrates.
239-248
Electronic Edition (link) BibTeX
- Xueliang Fang, Lei Shao, Hui Zhang, Shaomeng Wang:
Web-Based Tools for Mining the NCI Databases for Anticancer Drug Discovery.
249-257
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Marvin Carmack:
Chirality of the Disulfide in the Prion Proteins.
286-288
Electronic Edition (link) BibTeX
Volume 44,
Number 2,
March 2004
Papers from the Eighteenth International Course & Conference on the Interfaces Among Mathematics,
Chemistry & Computer Sciences,
Dubrovnik,
Croatia,
June 23-28,
2003
- Dusanka Janezic, Ante Graovac:
The Eighteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences June 23-28, 2003 Dubrovnik, Croatia.
289
Electronic Edition (link) BibTeX
- Pavo Dubcek, Aleksandra Turkovic, Zorica Crnjak Orel, Bozidar Etlinger, Sigrid Bernstdorff:
Synchrotron Light Scattering on Nanostructured V/Ce Oxide Films Intercalated with Li+ Ions.
290-295
Electronic Edition (link) BibTeX
- Ivan Gutman, Damir Vukicevic, Ante Graovac, Milan Randic:
Algebraic Kekulé Structures of Benzenoid Hydrocarbons.
296-299
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Philippe Huetz, Ezatul Ezleen Kamarulzaman, Habibab 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
Electronic Edition (link) BibTeX
- István László:
The Electronic Structure of Nonpolyhex Carbon Nanotubes.
315-322
Electronic Edition (link) BibTeX
- Franziska Berger, Christoph Flamm, Petra M. Gleiss, Josef Leydold, Peter F. Stadler:
Counterexamples in Chemical Ring Perception.
323-331
Electronic Edition (link) BibTeX
- Claudia Fried, Wim Hordijk, Sonja J. Prohaska, Claus R. Stadler, Peter F. Stadler:
The Footprint Sorting Problem.
332-338
Electronic Edition (link) BibTeX
- Neva Groselj, Jure Zupan, Silvia Reich, Laura Dawidowski, Darío Gomez, Jorge F. Magallanes:
2D Mapping by Kohonen Networks of the Air Quality Data From a Large City.
339-346
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Marjan Vracko, Andrezej Szymoszek, Pierluigi Barbieri:
Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and "Spectrum-like Representation" As Descriptors.
352-358
Electronic Edition (link) BibTeX
- Urban Borstnik, Milan Hodoscek, Dusanka Janezic:
Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters.
359-364
Electronic Edition (link) BibTeX
- Milan Randic:
Algebraic Kekulé Formulas for Benzenoid Hydrocarbons.
365-372
Electronic Edition (link) BibTeX
- Milan Randic:
Wiener-Hosoya Index - A Novel Graph Theoretical Molecular Descriptor.
373-377
Electronic Edition (link) BibTeX
- Christoph Rücker, Gerta Rücker, Steven H. Bertz:
Organic Synthesis - Art or Science?.
378-386
Electronic Edition (link) BibTeX
- Andrzej Sikorski, Piotr Romiszowski:
Properties of Grafted Amphiphilic Chains. A Computer Simulation Study.
387-392
Electronic Edition (link) BibTeX
- Piotr Romiszowski, Andrzej Sikorski:
Properties of Star-Branched Polymer Brushes.
393-398
Electronic Edition (link) BibTeX
- Matevz Pompe, Joe M. Davis, Clint D. Samuel:
Prediction of Thermodynamic Parameters in Gas Chromatography from Molecular Structure: Hydrocarbons.
399-409
Electronic Edition (link) BibTeX
- István Lukovits, Dusanka Janezic:
Enumeration of Conjugated Circuits in Nanotubes.
410-414
Electronic Edition (link) BibTeX
- Ante Milicevic, Sonja Nikolic, Nenad Trinajstic:
Coding and Ordering Kekulé Structures.
415-421
Electronic Edition (link) BibTeX
- Adolf Miklavc, Darko Kocjan:
Entropic Trapping Binding Mechanism: Its Likely Role in Receptor-Ligand and Other Biochemical Systems.
422-426
Electronic Edition (link) BibTeX
Chemical Information
- Jean-Loup Faulon, Michael J. Collins, Robert D. Carr:
The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences.
427-436
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
Chemical Computation
- Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora:
Data Shaving: A Focused Screening Approach.
470-479
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Yongquan Han, Christoph Steinbeck:
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation.
489-498
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Xinhua Li, Maolin Hu, Hongping Xiao:
A Novel Definition of the Overall Hyper-Wiener Index for Unsaturated Hydrocarbons.
508-514
Electronic Edition (link) BibTeX
- Enrique Molina, Humberto González Díaz, Maykel Pérez González, Elismary Rodríguez, Eugenio Uriarte:
Designing Antibacterial Compounds through a Topological Substructural Approach.
515-521
Electronic Edition (link) BibTeX
- Evgenii A. Smolenskii:
The Wiener Distance Matrix for Acyclic Compounds and Polymers.
522-528
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Kunal Roy, Gopinath Ghosh:
QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes.
559-567
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Francisco Torrens:
A Chemical Index Inspired by Biological Plastic Evolution: Valence-Isoelectronic Series of Aromatics.
575-581
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Julian Ivanov:
Molecular Symmetry Perception.
596-600
Electronic Edition (link) BibTeX
- John W. Raymond, Mehran Jalaie, Mary P. Bradley:
Conditional Probability: A New Fusion Method for Merging Disparate Virtual Screening Results.
601-609
Electronic Edition (link) BibTeX
- Teodora Ivanciuc, Douglas J. Klein:
Parameter-Free Structure-Property Correlation via Progressive Reaction Posets for Substituted Benzenes.
610-617
Electronic Edition (link) BibTeX
- Rainer Brüggemann, Peter B. Sørensen, Dorte B. Lerche, Lars Carlsen:
Estimation of Averaged Ranks by a Local Partial Order Model.
618-625
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Nicolas Baurin, R. Baker, Christine M. Richardson, I-Jen Chen, Nicolas Foloppe, Andrew Potter, A. Jordan, S. 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
Electronic Edition (link) BibTeX
- Lei Liu, Yao Fu, Rui Liu, Rui-Qiong Li, Qing-Xiang Guo:
Hammett Equation and Generalized Pauling's Electronegativity Equation.
652-657
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- C. X. Xue, R. S. Zhang, H. X. Liu, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan:
An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines.
669-677
Electronic Edition (link) BibTeX
- Chenzhong Cao, Li Liu:
Topological Steric Effect Index and Its Application.
678-687
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Wei Deng, Curt M. Breneman, Mark J. Embrechts:
Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods.
699-703
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Robert P. Sheridan, Joseph Shpungin:
Calculating Similarities between Biological Activities in the MDL Drug Data Report Database.
727-740
Electronic Edition (link) BibTeX
- Jianding Qiu, Ruping Liang, Xiaoyong Zou, Jinyuan Mo:
Prediction of Transmembrane Proteins Based on the Continuous Wavelet Transform.
741-747
Electronic Edition (link) BibTeX
- Hongmao Sun:
A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption.
748-757
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
Errata
- 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 BibTeX
,
2137-2152 (2003)]. 766-770 http:
//dx.doi.org/10.1021/ci040020a
Volume 44,
Number 3,
May 2004
Chemical Information
Chemical Computation
- Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson II:
Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment.
793-806
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Jan K. Rainey, M. Cynthia Goh:
Statistically Based Reduced Representation of Amino Acid Side Chains.
817-830
Electronic Edition (link) BibTeX
- João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic:
Chirality Codes and Molecular Structure.
831-836
Electronic Edition (link) BibTeX
- Christian Hofbauer, Hans Lohninger, András Aszódi:
SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison.
837-847
Electronic Edition (link) BibTeX
- Olivier Lamarche, James A. Platts, Anne Hersey:
Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties.
848-855
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Robert Kirk DeLisle, Steven L. Dixon:
Induction of Decision Trees via Evolutionary Programming.
862-870
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Igor Novak:
Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes.
903-906
Electronic Edition (link) BibTeX
- Chaoxiong Ma, Xueguang Shao:
Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra.
907-911
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm.
921-930
Electronic Edition (link) BibTeX
- Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA).
931-939
Electronic Edition (link) BibTeX
- Yuri Binev, João Aires-de-Sousa:
Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks.
940-945
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- C. X. Xue, R. S. Zhang, M. C. Liu, Z. D. Hu, B. T. Fan:
Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines.
950-957
Electronic Edition (link) BibTeX
- Eduardo J. Delgado, Joel B. Alderete, Adelio R. Matamala, Gonzalo A. Jaña:
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study.
958-963
Electronic Edition (link) BibTeX
- Alberto Gobbi, Sandra Funeriu, John Ioannou, Jinyi Wang, Man-Ling Lee, Chris Palmer, Bob Bamford, Robin Hewitt:
Process-Driven Information Management System at a Biotech Company: Concept and Implementation.
964-975
Electronic Edition (link) BibTeX
- Martin Smiesko, Emilio Benfenati:
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries.
976-984
Electronic Edition (link) BibTeX
- Melek Türker Saçan, Safiye Sag Erdem, Gül Altinbas Özpinar, Isil Akmehmet Balcioglu:
QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors.
985-992
Electronic Edition (link) BibTeX
- Evgeny Byvatov, Gisbert Schneider:
SVM-Based Feature Selection for Characterization of Focused Compound Collections.
993-999
Electronic Edition (link) BibTeX
- John S. Delaney:
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure.
1000-1005
Electronic Edition (link) BibTeX
- Satoshi Fujishima, Yoshimasa Takahashi:
Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network.
1006-1009
Electronic Edition (link) BibTeX
- David T. Stanton, Brian E. Mattioni, James J. Knittel, Peter C. Jurs:
Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies.
1010-1023
Electronic Edition (link) BibTeX
- Dario Duca, Giuseppe Bifulco, Giampaolo Barone, Agostino Casapullo, Alberta Fontana:
SCSA Code: Applications on the Cyclopeptide Renieramide.
1024-1030
Electronic Edition (link) BibTeX
- Miguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J. García-March, M. Teresa Salabert-Salvador, Wladimiro Díaz Villanueva, María José Castro Bleda, Angel Villanueva-Pareja:
Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds.
1031-1041
Electronic Edition (link) BibTeX
- Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky:
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.
1042-1055
Electronic Edition (link) BibTeX
- Barry K. Lavine, Charles E. Davidson, David J. Westover:
Spectral Pattern Recognition Using Self-Organizing MAPS.
1056-1064
Electronic Edition (link) BibTeX
- Patrick C. Fricker, Marcus Gastreich, Matthias Rarey:
Automated Drawing of Structural Molecular Formulas under Constraints.
1065-1078
Electronic Edition (link) BibTeX
- Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger:
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules.
1079-1087
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Richard D. Beger, John F. Young, Hong Fang:
Discriminant Function Analyses of Liver-Specific Carcinogens.
1107-1110
Electronic Edition (link) BibTeX
- Suzanne W. Sirois, Dongqing Wei, Qishi Du, Kuo-Chen Chou:
Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points.
1111-1122
Electronic Edition (link) BibTeX
- Eva M. Krovat, Thierry Langer:
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors.
1123-1129
Electronic Edition (link) BibTeX
- Aijun Lu, Jiaju Zhou:
Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABAA/BzR Subtypes alphaxbeta3gamma2 [x = 1-3, 5, and 6] via Flexible Atom Receptor Model.
1130-1136
Electronic Edition (link) BibTeX
- Modest von Korff, Matthias Steger:
GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands.
1137-1147
Electronic Edition (link) BibTeX
- Alban Lepailleur, Ronan Bureau, Stéphane Lemaître, François Dauphin, Jean-Charles Lancelot, Vincent Contesse, Sébastien Lenglet, Catherine Delarue, Hubert Vaudry, Sylvain Rault:
Molecular Design Based on 3D Pharmacophores. Applications to 5-HT7 Receptors.
1148-1152
Electronic Edition (link) BibTeX
- Jaime Souza Jr., Fábio A. Molfetta, Káthia M. Honório, Regina H. A. Santos, Albérico B. F. da Silva:
A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by Using Quantum Chemical and Chemometric Methods.
1153-1161
Electronic Edition (link) BibTeX
- Caterina Bissantz, Antoine Logean, Didier Rognan:
High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor Library Screening.
1162-1176
Electronic Edition (link) BibTeX
- Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer:
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures.
1177-1185
Electronic Edition (link) BibTeX
- Steven Trohalaki, Ruth Pachter, Kevin T. Geiss, John M. Frazier:
Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors.
1186-1192
Electronic Edition (link) BibTeX
Volume 44,
Number 4,
July 2004
Articles Chemical Information
Chemical Computation
- Xiaoquan Lu, Hongde Liu, Zhonghua Xue, Zhang Qiang:
Maximum Spectrum of Continuous Wavelet Transform and Its Application in Resolving an Overlapped Signal.
1228-1237
Electronic Edition (link) BibTeX
- Ernesto Estrada:
A Protein Folding Degree Measure and Its Dependence on Crystal Packing, Protein Size, Secondary Structure, and Domain Structural Class.
1238-1250
Electronic Edition (link) BibTeX
- S. S. Sheik, Sumit K. Aggarwal, Anindya Poddar, N. Balakrishnan, Krishna Sekar:
A FAST Pattern Matching Algorithm.
1251-1256
Electronic Edition (link) BibTeX
- Xiaojun Yao, Annick Panaye, Jean-Pierre Doucet, Ruisheng Zhang, Haifeng Chen, Mancang Liu, Zhide Hu, Bo Tao Fan:
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression.
1257-1266
Electronic Edition (link) BibTeX
- C. X. Xue, Ruisheng Zhang, H. X. Liu, Mancang Liu, Zhide Hu, Bo Tao Fan:
Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity.
1267-1274
Electronic Edition (link) BibTeX
- Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Similarity Search Profiles as a Diagnostic Tool for the Analysis of Virtual Screening Calculations.
1275-1281
Electronic Edition (link) BibTeX
- Michel Deza, Mathieu Dutour, Patrick W. Fowler:
Zigzags, Railroads, and Knots in Fullerenes.
1282-1293
Electronic Edition (link) BibTeX
- James L. Melville, Jonathan D. Hirst:
On the Stability of CoMFA Models.
1294-1300
Electronic Edition (link) BibTeX
- Wei Chen, Jing Huang, Michael K. Gilson:
Identification of Symmetries in Molecules and Complexes.
1301-1313
Electronic Edition (link) BibTeX
- Luca Bellarosa, Patrick W. Fowler, Erwin Lijnen, Michel Deza:
Addition Patterns in Carbon Allotropes: Independence Numbers and d-Codes in the Klein and Related Graphs.
1314-1323
Electronic Edition (link) BibTeX
- Jie Song, Huanwen Tang:
Accurate Classification of Homodimeric vs Other Homooligomeric Proteins Using a New Measure of Information Discrepancy.
1324-1327
Electronic Edition (link) BibTeX
- Mehdi Jalali-Heravi, Anahita Kyani:
Use of Computer-Assisted Methods for the Modeling of the Retention Time of a Variety of Volatile Organic Compounds: A PCA-MLR-ANN Approach.
1328-1335
Electronic Edition (link) BibTeX
- Edward S. Blurock:
Detailed Mechanism Generation. 1. Generalized Reactive Properties as Reaction Class Substructures.
1336-1347
Electronic Edition (link) BibTeX
- Edward S. Blurock:
Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins.
1348-1357
Electronic Edition (link) BibTeX
- Thomas Ott, Albert Kern, Ansgar Schuffenhauer, Maxim Popov, Pierre Acklin, Edgar Jacoby, Ruedi Stoop:
Sequential Superparamagnetic Clustering for Unbiased Classification of High-Dimensional Chemical Data.
1358-1364
Electronic Edition (link) BibTeX
- Alexandre Varnek, Denis Fourches, Vitaly P. Solov'ev, Vladimir E. Baulin, Alexander N. Turanov, Vasili K. Karandashev, Dan C. Fara, Alan R. Katritzky:
"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests.
1365-1382
Electronic Edition (link) BibTeX
- Irene Luque Ruiz, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto:
Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Application to Clustering of Chemical Databases.
1383-1393
Electronic Edition (link) BibTeX
- John Binamé, Nathalie Meurice, Laurence Leherte, Janice I. Glasgow, Suzanne Fortier, Daniel P. Vercauteren:
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands.
1394-1401
Electronic Edition (link) BibTeX
- Christoph Helma, Tobias Cramer, Stefan Kramer, Luc De Raedt:
Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds.
1402-1411
Electronic Edition (link) BibTeX
- W. Michael Brown, David L. Vander Jagt:
Creating Artificial Binding Pocket Boundaries To Improve the Efficiency of Flexible Ligand Docking.
1412-1422
Electronic Edition (link) BibTeX
- Jaroslaw Polanski, Rafal Gieleciak, Tomasz Magdziarz, Andrzej Bak:
GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives.
1423-1435
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
- Rajarshi Guha, Peter C. Jurs:
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues.
1440-1449
Electronic Edition (link) BibTeX
- M. Letizia Barreca, Angela Rao, Laura De Luca, Maria Zappalà, Cristina Gurnari, Pietro Monforte, Erik De Clercq, Bénédicte Van Maele, Zeger Debyser, Myriam Witvrouw, James M. Briggs, Alba Chimirri:
Efficient 3D Database Screening for Novel HIV-1 IN Inhibitors.
1450-1455
Electronic Edition (link) BibTeX
- Huili Yao, Aurora D. Costache, Daniel S. Sem:
Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System.
1456-1465
Electronic Edition (link) BibTeX
- Joong-Youn Shim, Allyn C. Howlett:
Steric Trigger as a Mechanism for CB1 Cannabinoid Receptor Activation.
1466-1476
Electronic Edition (link) BibTeX
- Christel A. S. Bergström, Carola M. Wassvik, Ulf Norinder, Kristina Luthman, Per Artursson:
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules.
1477-1488
Electronic Edition (link) BibTeX
- Richard D. Beger, Stephen Harris, Qian Xie:
Models of Steroid Binding Based on the Minimum Deviation of Structurally Assigned 13C NMR Spectra Analysis (MiDSASA).
1489-1496
Electronic Edition (link) BibTeX
- Ying Xue, Chun Wei Yap, Li Zhi Sun, Zhi Wei Cao, J. F. Wang, Yu Zong Chen:
Prediction of P-Glycoprotein Substrates by a Support Vector Machine Approach.
1497-1505
Electronic Edition (link) BibTeX
- Hongmao Sun:
Prediction of Chemical Carcinogenicity from Molecular Structure.
1506-1514
Electronic Edition (link) BibTeX
Book Reviews
Errata
- 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 [J. Chem. Inf. Comput. Sci.
43 BibTeX
,
1058-1067(2003)]. 1516 http:
//dx.doi.org/10.1021/ci040024f
Volume 44,
Number 5,
September 2004
Articles Chemical Information
- A. M. Livshits, Yu. E. Lozovik:
Cut-and-Unfold Approach to Fullerene Enumeration.
1517-1520
Electronic Edition (link) BibTeX
- Douglas J. Klein, José Luis Palacios, Milan Randic, Nenad Trinajstic:
Random Walks and Chemical Graph Theory.
1521-1525
Electronic Edition (link) BibTeX
- Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng Tseng:
4D-Fingerprints, Universal QSAR and QSPR Descriptors.
1526-1539
Electronic Edition (link) BibTeX
- Kristin Tøndel:
Prediction of Homology Model Quality with Multivariate Regression.
1540-1551
Electronic Edition (link) BibTeX
- Erwin Lijnen, Arnout Ceulemans:
Oriented 2-Cell Embeddings of a Graph and Their Symmetry Classification: Generating Algorithms and Case Study of the Möbius-Kantor Graph.
1552-1564
Electronic Edition (link) BibTeX
Chemical Computation
- István Lukovits:
Resonance Energy in Graphite.
1565-1570
Electronic Edition (link) BibTeX
- Wei Zhang, Tingjun Hou, Xuebin Qiao, Xiaojie Xu:
Some Basic Data Structures and Algorithms for Chemical Generic Programming.
1571-1575
Electronic Edition (link) BibTeX
- César Hervás-Martínez, Manuel Silva, Juan Manuel Serrano, Eva Orejuela:
Heuristic Extraction of Rules in Pruned Artificial Neural Networks Models Used for Quantifying Highly Overlapping Chromatographic Peaks.
1576-1584
Electronic Edition (link) BibTeX
- Tingjun Hou, Wei Zhang, Ke Xia, Xuebin Qiao, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties.
1585-1600
Electronic Edition (link) BibTeX
- Daniel J. Graham, Christopher Malarkey, Matthew V. Schulmerich:
Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing.
1601-1611
Electronic Edition (link) BibTeX
- Daniel J. Graham, Matthew V. Schulmerich:
Information Content in Organic Molecules: Reaction Pathway Analysis via Brownian Processing.
1612-1622
Electronic Edition (link) BibTeX
- Raghuraman Venkatapathy, Chandrika J. Moudgal, Robert M. Bruce:
Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect Level Model in TOPKAT, a QSAR Software Package for Toxicity Prediction.
1623-1629
Electronic Edition (link) BibTeX
- Ying Xue, Z. R. Li, Chun Wei Yap, Li Zhi Sun, Xin Chen, Yu Zong Chen:
Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents.
1630-1638
Electronic Edition (link) BibTeX
- Santiago Melchor, José A. Dobado Jimez:
CoNTub: An Algorithm for Connecting Two Arbitrary Carbon Nanotubes.
1639-1646
Electronic Edition (link) BibTeX
- Peter Tiño, Ian T. Nabney, Bruce S. Williams, Jens Lösel, Yi Sun:
Nonlinear Prediction of Quantitative Structure-Activity Relationships.
1647-1653
Electronic Edition (link) BibTeX
- Christoph Rücker, Ralf Gugisch, Adalbert Kerber:
Manual Construction and Mathematics- and Computer-Aided Counting of Stereoisomers. The Example of Oligoinositols.
1654-1665
Electronic Edition (link) BibTeX
- Bo Liao, Tian-Ming Wang:
Analysis of Similarity/Dissimilarity of DNA Sequences Based on Nonoverlapping Triplets of Nucleotide Bases.
1666-1670
Electronic Edition (link) BibTeX
- Oliver Trapp:
Evaluation and Prediction of Stereoisomerizations in Comprehensive Two-Dimensional Chromatography.
1671-1679
Electronic Edition (link) BibTeX
- Armando Navarro-Vázquez, Juan Carlos Cobas, Francisco Javier Sardina, Jorge Casanueva, Ernesto Díez:
A Graphical Tool for the Prediction of Vicinal Proton-Proton 3JHH Coupling Constants.
1680-1685
Electronic Edition (link) BibTeX
- Vishwesh Venkatraman, Andrew R. Dalby, Zheng Rong Yang:
Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR.
1686-1692
Electronic Edition (link) BibTeX
- C. X. Xue, Ruisheng Zhang, H. X. Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine.
1693-1700
Electronic Edition (link) BibTeX
- Alexandru T. Balaban, Milan Randic:
Partitioning of pi-Electrons in Rings of Polycyclic Conjugated Hydrocarbons. 5. Nonalternant Compounds.
1701-1707
Electronic Edition (link) BibTeX
- Andreas Bender, Hamse Y. Mussa, Robert C. Glen, Stephan Reiling:
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance.
1708-1718
Electronic Edition (link) BibTeX
- Shinsaku Fujita:
Group-Theoretical Discussion on the E/Z-Nomenclature for Ethylene Derivatives. Discrimination between RS-Stereoisomeric Groups and Stereoisomeric Groups.
1719-1726
Electronic Edition (link) BibTeX
- Jesús Jover, Ramón Bosque, Joaquim Sales:
Determination of Lithium Cation Basicity from Molecular Structure.
1727-1736
Electronic Edition (link) BibTeX
- Sergey G. Molodtsov, Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Eduard R. Martirosian, Gary E. Martin, Brent Lefebvre:
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.
1737-1751
Electronic Edition (link) BibTeX
- Guangyu Sun, Johannes H. Voigt, Igor V. Filippov, Victor E. Marquez, Marc C. Nicklaus:
PROSIT: Pseudo-Rotational Online Service and Interactive Tool, Applied to a Conformational Survey of Nucleosides and Nucleotides.
1752-1762
Electronic Edition (link) BibTeX
- Mulaisho Mwense, Xue Zhong Wang, Frances V. Buontempo, Nigel Horan, Anita Young, Daniel Osborn:
Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method.
1763-1773
Electronic Edition (link) BibTeX
- Chong Hak Chae, Sung-Eun Yoo, Whanchul Shin:
Novel Receptor Surface Approach for 3D-QSAR: The Weighted Probe Interaction Energy Method.
1774-1787
Electronic Edition (link) BibTeX
Molecular Modeling
Biopharmaceutical Chemistry
