Journal of Chemical Information and Modeling, Volume 48

Volume 48, Number 1, January 2008

Perspective

• 
  Ken A. Brameld, Bernd Kuhn, Deborah C. Reuter, Martin Stahl:
  Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis. 1-24

Letter

• 
  Stephen R. Johnson:
  The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy). 25-26

Chemical Information

• 
  Puneet Sharma, Srinivasa M. Salapaka, Carolyn L. Beck:
  A Scalable Approach to Combinatorial Library Design for Drug Discovery. 27-41
• 
  Pallav D. Patel, Maulik R. Patel, Neerja Kaushik-Basu, Tanaji T. Talele:
  3D QSAR and Molecular Docking Studies of Benzimidazole Derivatives as Hepatitis C Virus NS5B Polymerase Inhibitors. 42-55
• 
  Dimitar Hristozov, Johann Gasteiger, Fernando B. Da Costa:
  Multilabeled Classification Approach To Find a Plant Source for Terpenoids. 56-67
• 
  Peter Ertl, Silvio Roggo, Ansgar Schuffenhauer:
  Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. 68-74
• 
  Yuan Wang, Jürgen Bajorath:
  Balancing the Influence of Molecular Complexity on Fingerprint Similarity Searching. 75-84

Computational Chemistry

• 
  Mírian S. C. Pereira, Rudolf Kiralj, Márcia M. C. Ferreira:
  Theoretical Study of Radical and Neutral Intermediates of Artemisinin Decomposition. 85-98
• 
  Kanda Nivesanond, Anik Peeters, Dirk Lamoen, Christian Van Alsenoy:
  Conformational Analysis of TMC114, a Novel HIV-1 Protease Inhibitor. 99-108
• 
  Ray M. Marín, Nestor F. Aguirre, Edgar E. Daza:
  Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials. 109-118
• 
  Benjamin Folch, Marianne Rooman, Yves Dehouck:
  Thermostability of Salt Bridges versus Hydrophobic Interactions in Proteins Probed by Statistical Potentials. 119-127
• 
  Yegor D. Smurnyy, Kirill A. Blinov, Tatiana S. Churanova, Mikhail E. Elyashberg, Antony J. Williams:
  Toward More Reliable ¹³C and ¹H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches. 128-134
• 
  Kazunari Hattori, Hiroaki Wakabayashi, Kenta Tamaki:
  Predicting Key Example Compounds in Competitors' Patent Applications Using Structural Information Alone. 135-142
• 
  Zoran Markovic, Svetlana Markovic:
  Last Step of the Para Route of the Kolbe-Schmitt Reaction. 143-147
• 
  Yoshifumi Fukunishi, Haruki Nakamura:
  Improvement of Protein-Compound Docking Scores by Using Amino-Acid Sequence Similarities of Proteins. 148-156
• 
  Matthieu Montès, Emmanuelle Braud, Maria A. Miteva, Mary-Lorène Goddard, Odile Mondésert, Stéphanie Kolb, Marie-Priscille Brun, Bernard Ducommun, Christiane Garbay, Bruno O. Villoutreix:
  Receptor-Based Virtual Ligand Screening for the Identification of Novel CDC25 Phosphatase Inhibitors. 157-165
• 
  Paul Watson:
  Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors. 166-178
• 
  Mohamed Diwan M. AbdulHameed, Adel Hamza, Junjun Liu, Xiaoqin Huang, Chang-Guo Zhan:
  Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure-Activity Correlation. 179-185

Pharmaceutical Modeling

• 
  Jörn Marialke, Simon Tietze, Joannis Apostolakis:
  Similarity Based Docking. 186-196
• 
  Hye-Jung Kim, Munikumar Reddy Doddareddy, Hyunah Choo, Yong Seo Cho, Kyoung Tai No, Woo-Kyu Park, Ae Nim Pae:
  New Serotonin 5-HT₆ Ligands from Common Feature Pharmacophore Hypotheses. 197-206
• 
  Takanori Ohgaru, Ryo Shimizu, Kousuke Okamoto, Masaya Kawase, Yuko Shirakuni, Rika Nishikiori, Tatsuya Takagi:
  Ordinal Classification Using Comparative Molecular Field Analysis. 207-212
• 
  Mariana Boiani, Hugo Cerecetto, Mercedes González, Johann Gasteiger:
  Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles. 213-219
• 
  Laura D. Hughes, David S. Palmer, Florian Nigsch, John B. O. Mitchell:
  Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P. 220-232
• 
  Simon Birksø Larsen, Flemming Steen Jørgensen, Lars Olsen:
  QSAR Models for the Human H⁺/Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors. 233-241

Computer Software Reviews

• 
  Wendy A. Warr:
  EndNote X (and XI) for Windows. 242-244

Book Reviews

• 
  Stephen R. Heller:
  Adobe Acrobat 8: Classroom in a Book By the Adobe Creative Team. Adobe Press. 2006. xii + 514 pp, CD-ROM. ISBN 0-321-47085-0, 978-0-321-47085-0. Softcover U.S. $45.00. 245
• 
  Stephen R. Heller:
  Maya 8 for Windows and Macintosh (Visual Quickstart Guide) By Morgan Robinson & Nathaniel Stern. Peachpit Press. 2007. xii + 532 pp. ISBN 0-321-47675-1, 978-0-321-47675-1. Softcover U.S. $34.99. 245

Errata

• 
  Timothy Lovell, Hongming Chen, Paul D. Lyne, Fabrizio Giordanetto, Jin Li:
  On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors. [J. Chem. Inf. Model. 46, 401-415 (2006)]. 246

Volume 48, Number 2, February 2008

Chemical Information

• 
  Martin Vogt, Jürgen Bajorath:
  Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis. 247-255
• 
  Brian B. Masek, Lingling Shen, Karl M. Smith, Robert S. Pearlman:
  Sharing Chemical Information without Sharing Chemical Structure. 256-261

Computational Chemistry

• 
  Daniel J. Scott, Steven Manos, Peter V. Coveney:
  Design of Electroceramic Materials Using Artificial Neural Networks and Multiobjective Evolutionary Algorithms. 262-273
• 
  Martin Holena, Tatjana Cukic, Uwe Rodemerck, David Linke:
  Optimization of Catalysts Using Specific, Description-Based Genetic Algorithms. 274-282
• 
  Jernej Zidar, Elizabeta T. Pirc, Milan Hodoscek, Peter Bukovec:
  Copper(II) Ion Binding to Cellular Prion Protein. 283-287
• 
  Reiji Teramoto, Hiroaki Fukunishi:
  Consensus Scoring with Feature Selection for Structure-Based Virtual Screening. 288-295
• 
  Stuart Firth-Clark, Stewart B. Kirton, Henriëtte M. G. Willems, Anthony Williams:
  De Novo Ligand Design to Partially Flexible Active Sites: Application of the ReFlex Algorithm to Carboxypeptidase A, Acetylcholinesterase, and the Estrogen Receptor. 296-305
• 
  Florian Nigsch, John B. O. Mitchell:
  How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow. 306-318
• 
  Steffen Renner, Swetlana Derksen, Sebastian Radestock, Fabian Mörchen:
  Maximum Common Binding Modes (MCBM): Consensus Docking Scoring Using Multiple Ligand Information and Interaction Fingerprints. 319-332

Computational Biochemistry

• 
  Francisco Rodríguez-Ropero, David Zanuy, Jordi Casanovas, Ruth Nussinov, Carlos Alemán:
  Application of 1-Aminocyclohexane Carboxylic Acid to Protein Nanostructure Computer Design. 333-343
• 
  James R. Trudell, Minerva E. Yue, Edward J. Bertaccini, Andrew Jenkins, Neil L. Harrison:
  Molecular Modeling and Mutagenesis Reveals a Tetradentate Binding Site for Zn²⁺ in GABA_A αβ Receptors and Provides a Structural Basis for the Modulating Effect of the γ Subunit. 344-349
• 
  Lisa Michielan, Magdalena Bacilieri, Andrea Schiesaro, Chiara Bolcato, Giorgia Pastorin, Giampiero Spalluto, Barbara Cacciari, Karl Norbert Klotz, Chosei Kaseda, Stefano Moro:
  Linear and Nonlinear 3D-QSAR Approaches in Tandem with Ligand-Based Homology Modeling as a Computational Strategy To Depict the Pyrazolo-Triazolo-Pyrimidine Antagonists Binding Site of the Human Adenosine A_2A Receptor. 350-363

Pharmaceutical Modeling

• 
  Fumiyoshi Yamashita, Hideto Hara, Takayuki Ito, Mitsuru Hashida:
  Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure-Activity Relationship Analysis of Cytochrome P450 Metabolism. 364-369
• 
  Dmitry A. Konovalov, Nigel Sim, Eric Deconinck, Yvan Vander Heyden, Danny Coomans:
  Statistical Confidence for Variable Selection in QSAR Models via Monte Carlo Cross-Validation. 370-383
• 
  Alexander Hillebrecht, Gerhard Klebe:
  Use of 3D QSAR Models for Database Screening: A Feasibility Study. 384-396
• 
  Benjamin C. Roberts, Ricardo L. Mancera:
  Ligand-Protein Docking with Water Molecules. 397-408
• 
  Fanny Bonachéra, Dragos Horvath:
  Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure-Activity Relationships. 409-425
• 
  Robert P. Sheridan:
  Alternative Global Goodness Metrics and Sensitivity Analysis: Heuristics to Check the Robustness of Conclusions from Studies Comparing Virtual Screening Methods. 426-433

Bioinformatics

• 
  Guillermín Agüero-Chapín, Humberto González Díaz, Gustavo de la Riva, Edrey Rodríguez, Aminael Sánchez-Rodríguez, Gianni Podda, Roberto I. Vazquez-Padrón:
  MMM-QSAR Recognition of Ribonucleases without Alignment: Comparison with an HMM Model and Isolation from Schizosaccharomyces pombe, Prediction, and Experimental Assay of a New Sequence. 434-448

Software Description

• 
  Daniel J. Scott, Steven Manos, Peter V. Coveney, Jeremy C. H. Rossiny, Sarah Fearn, John A. Kilner, Robert C. Pullar, Neil Mc N. Alford, A.-K. Axelsson, Yong Zhang, Lifeng Chen, Shoufeng Yang, Julian R. G. Evans, M. T. Sebastian:
  Functional Ceramic Materials Database: An Online Resource for Materials Research. 449-455
• 
  Rajarshi Guha:
  Flexible Web Service Infrastructure for the Development and Deployment of Predictive Models. 456-464

Volume 48, Number 3, March 2008

Chemical Information

• 
  Xiang-Qun Xie, Jian-zhong Chen:
  Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem. 465-475
• 
  Sune Askjaer, Morten Langgård:
  Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation. 476-488
• 
  Hui Sun Lee, Jiwon Choi, Irina Kufareva, Ruben Abagyan, Anton V. Filikov, Young Yang, Sukjoon Yoon:
  Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods. 489-497
• 
  Maciej Haranczyk, John D. Holliday:
  Comparison of Similarity Coefficients for Clustering and Compound Selection. 498-508
• 
  Violeta I. Pérez-Nueno, David W. Ritchie, Obdulia Rabal, Rosalia Pascual, José I. Borrell, Jordi Teixidó:
  Comparison of Ligand-Based and Receptor-Based Virtual Screening of HIV Entry Inhibitors for the CXCR4 and CCR5 Receptors Using 3D Ligand Shape Matching and Ligand-Receptor Docking. 509-533

Computational Chemistry

• 
  Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu:
  Development of a New Regression Analysis Method Using Independent Component Analysis. 534-541
• 
  Ruifeng Liu, Diansong Zhou:
  Using Molecular Fingerprint as Descriptors in the QSPR Study of Lipophilicity. 542-549
• 
  K. A. Blinov, Y. D. Smurnyy, M. E. Elyashberg, T. S. Churanova, M. Kvasha, Christoph Steinbeck, B. A. Lefebvre, A. J. Williams:
  Performance Validation of Neural Network Based ¹³C NMR Prediction Using a Publicly Available Data Source. 550-555
• 
  Aleksandr V. Marenich, Pei-Han Yong, Isaac B. Bersuker, James E. Boggs:
  Quantitative Antidiabetic Activity Prediction for the Class of Guanidino- and Aminoguanidinopropionic Acid Analogs Based on Electron-Conformational Studies. 556-568

Computational Biochemistry

• 
  Natalia Artemenko:
  Distance Dependent Scoring Function for Describing Protein-Ligand Intermolecular Interactions. 569-574
• 
  Hiroaki Fukunishi, Reiji Teramoto, Jiro Shimada:
  Hidden Active Information in a Random Compound Library: Extraction Using a Pseudo-Structure-Activity Relationship Model. 575-582
• 
  Junichi Goto, Ryoichi Kataoka, Hajime Muta, Noriaki Hirayama:
  ASEDock-Docking Based on Alpha Spheres and Excluded Volumes. 583-590
• 
  Wonseok Oh, Doo Nam Kim, Jihoon Jung, Kwang-Hwi Cho, Kyoung Tai No:
  New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism. 591-601

Pharmaceutical Modeling

• 
  Markus H. J. Seifert:
  Optimizing the Signal-to-Noise Ratio of Scoring Functions for Protein-Ligand Docking. 602-612
• 
  Nadine Schneider, Christine Jäckels, Claudia Andres, Michael C. Hutter:
  Gradual in Silico Filtering for Druglike Substances. 613-628
• 
  Raphaël Frédérick, William A. Denny:
  Phosphoinositide-3-kinases (PI3Ks): Combined Comparative Modeling and 3D-QSAR To Rationalize the Inhibition of p110α. 629-638
• 
  Wesley H. Brooks, Kenyon G. Daniel, Shen-Shu Sung, Wayne C. Guida:
  Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening. 639-645
• 
  Rajarshi Guha, John H. Van Drie:
  Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs. 646-658
• 
  José S. Duca, Vincent S. Madison, Johannes H. Voigt:
  Cross-Docking of Inhibitors into CDK2 Structures. 1. 659-668
• 
  Johannes H. Voigt, Carl Elkin, Vincent S. Madison, José S. Duca:
  Cross-Docking of Inhibitors into CDK2 Structures. 2. 669-678
• 
  Fabian Dey, Amedeo Caflisch:
  Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization. 679-690

Volume 48, Number 4, April 2008

Chemical Information

• 
  Muthukumarasamy Karthikeyan, Subramanian Krishnan, Anil Kumar Pandey, Andreas Bender, Alexander Tropsha:
  Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem. 691-703
• 
  Sebastian G. Rohrer, Knut Baumann:
  Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics. 704-718
• 
  Kirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach:
  A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. 719-729
• 
  Nikil Wale, Ian A. Watson, George Karypis:
  Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds. 730-741
• 
  Hanna Geppert, Tamás Horváth, Thomas Gärtner, Stefan Wrobel, Jürgen Bajorath:
  Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds. 742-746
• 
  Reiji Teramoto, Hiroaki Fukunishi:
  Structure-Based Virtual Screening with Supervised Consensus Scoring: Evaluation of Pose Prediction and Enrichment Factors. 747-754
• 
  Jérôme Hert, Michael J. Keiser, John J. Irwin, Tudor I. Oprea, Brian K. Shoichet:
  Quantifying the Relationships among Drug Classes. 755-765

Computational Chemistry

• 
  Hao Zhu, Alexander Tropsha, Denis Fourches, Alexandre Varnek, Ester Papa, Paola Gramatica, Tomas Öberg, Phuong Dao, Artem Cherkasov, Igor V. Tetko:
  Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. 766-784
• 
  Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Katja Hansen, Antonius ter Laak, Philip Lienau, Andreas Reichel, Nikolaus Heinrich, Klaus-Robert Müller:
  A Probabilistic Approach to Classifying Metabolic Stability. 785-796
• 
  Modest von Korff, Joël Freyss, Thomas Sander:
  Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility. 797-810
• 
  Drew Bullard, Alberto Gobbi, Matthew A. Lardy, Charles Perkins, Zach Little:
  Hydra: A Self Regenerating High Performance Computing Grid for Drug Discovery. 811-816
• 
  David C. Sullivan, Eric J. Martin:
  Exploiting Structure-Activity Relationships in Docking. 817-830

Computational Biochemistry

• 
  Mansour H. Almatarneh, Christopher G. Flinn, Raymond A. Poirier:
  Mechanisms for the Deamination Reaction of Cytosine with H₂O/OH^- and 2H₂O/OH^-: A Computational Study. 831-843
• 
  Federico M. Ruiz, Rubén Gil-Redondo, Antonio Morreale, Angel R. Ortiz, Carmen Fàbrega, Jerónimo Bravo:
  Structure-Based Discovery of Novel Non-nucleosidic DNA Alkyltransferase Inhibitors: Virtual Screening and in Vitro and in Vivo Activities. 844-854
• 
  Edward J. Bertaccini, Erik Lindahl, Titia Sixma, James R. Trudell:
  Effect of Cobratoxin Binding on the Normal Mode Vibration within Acetylcholine Binding Protein. 855-860

Pharmaceutical Modeling

• 
  Eric J. Martin, David C. Sullivan:
  AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC₅₀ Training Data. 861-872
• 
  Eric J. Martin, David C. Sullivan:
  Surrogate AutoShim: Predocking into a Universal Ensemble Kinase Receptor for Three Dimensional Activity Prediction, Very Quickly, without a Crystal Structure. 873-881
• 
  Thomas R. Webb, Ruben E. Venegas, Jian Wang, Alain Deschênes:
  Generation of New Synthetic Scaffolds Using Framework Libraries Selected and Refined via Medicinal Chemist Synthetic Expertise. 882-888
• 
  Jerry Osagie Ebalunode, Zheng Ouyang, Jie Liang, Weifan Zheng:
  Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques. 889-901
• 
  Christopher R. Corbeil, Pablo Englebienne, Constantin G. Yannopoulos, Laval Chan, Sanjoy K. Das, Darius Bilimoria, Lucille L'Heureux, Nicolas Moitessier:
  Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of Fitted 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors. 902-909
• 
  Takanori Ohgaru, Ryo Shimizu, Kousuke Okamoto, Norihito Kawashita, Masaya Kawase, Yuko Shirakuni, Rika Nishikiori, Tatsuya Takagi:
  Enhancement of Ordinal CoMFA by Ridge Logistic Partial Least Squares. 910-917
• 
  Rafael V. C. Guido, Glaucius Oliva, Carlos Alberto Montanari, Adriano D. Andricopulo:
  Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies. 918-929

Bioinformatics

• 
  Yukiko Fujiwara, Yoshiko Yamashita, Tsutomu Osoda, Minoru Asogawa, Chiaki Fukushima, Masaaki Asao, Hideshi Shimadzu, Kazuya Nakao, Ryo Shimizu:
  Virtual Screening System for Finding Structurally Diverse Hits by Active Learning. 930-940

Volume 48, Number 5, May 2008

Chemical Information

• 
  Steven W. Muchmore, Derek A. Debe, James T. Metz, Scott P. Brown, Yvonne C. Martin, Philip J. Hajduk:
  Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping. 941-948

Computational Chemistry

• 
  Kazuhisa Tsunoyama, Ata Amini, Michael J. E. Sternberg, Stephen H. Muggleton:
  Scaffold Hopping in Drug Discovery Using Inductive Logic Programming. 949-957
• 
  Cristiano Ruch Werneck Guimarães, Mario G. Cardozo:
  MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization. 958-970
• 
  Romualdo Benigni, Cecilia Bossa:
  Predictivity of QSAR. 971-980
• 
  Diansong Zhou, Yun Alelyunas, Ruifeng Liu:
  Scores of Extended Connectivity Fingerprint as Descriptors in QSPR Study of Melting Point and Aqueous Solubility. 981-987

Computational Biochemistry

• 
  Hiroaki Fukunishi, Reiji Teramoto, Toshikazu Takada, Jiro Shimada:
  Bootstrap-Based Consensus Scoring Method for Protein-Ligand Docking. 988-996
• 
  Xiang S. Wang, Hao Tang, Alexander Golbraikh, Alexander Tropsha:
  Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F. 997-1013
• 
  Esther Kellenberger, Nicolas Foata, Didier Rognan:
  Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems. 1014-1025

Pharmaceutical Modeling

• 
  Prasenjit Mukherjee, Prashant V. Desai, Anuradha Srivastava, Babu L. Tekwani, Mitchell A. Avery:
  Probing the Structures of Leishmanial Farnesyl Pyrophosphate Synthases: Homology Modeling and Docking Studies. 1026-1040
• 
  Andrei Anghelescu, Robert Kirk DeLisle, Jeffrey F. Lowrie, Anthony E. Klon, Xiaoming Xie, David J. Diller:
  Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments. 1041-1054
• 
  Mala L. Radhakrishnan, Bruce Tidor:
  Optimal Drug Cocktail Design: Methods for Targeting Molecular Ensembles and Insights from Theoretical Model Systems. 1055-1073
• 
  Jihoon Jung, Nam Doo Kim, Su Yeon Kim, Inhee Choi, Kwang-Hwi Cho, Wonseok Oh, Doo Nam Kim, Kyoung Tai No:
  Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism. 1074-1080
• 
  David C. Thompson, Christine Humblet, Diane Joseph-McCarthy:
  Investigation of MM-PBSA Rescoring of Docking Poses. 1081-1091
• 
  Zaheer-ul-Haq, Reaz Uddin, Hongbin Yuan, Pavel A. Petukhov, Mohammad Iqbal Choudhary, Jeffry D. Madura:
  Receptor-Based Modeling and 3D-QSAR for a Quantitative Production of the Butyrylcholinesterase Inhibitors Based on Genetic Algorithm. 1092-1103
• 
  Sebastian Radestock, Tanja Weil, Steffen Renner:
  Homology Model-Based Virtual Screening for GPCR Ligands Using Docking and Target-Biased Scoring. 1104-1117

Bioinformatics

• 
  Andrzej Galat:
  Functional Drift of Sequence Attributes in the FK506-Binding Proteins (FKBPs). 1118-1130

Volume 48, Number 6, June 2008

Chemical Information

• 
  Tuomo Kalliokoski, Toni Rönkkö, Antti Poso:
  FieldChopper, A New Tool for Automatic Model Generation and Virtual Screening Based on Molecular Fields. 1131-1137
•