Journal of Chemical Information and Modeling Home Page (ACS Publications)

ACS Publications: High Quality, High Impact

Reporting new methodology and/or important applications in the fields of chemical informatics or molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery

Editor-in-Chief: William L. Jorgensen | Editors

Volume: 48, 12 issues

ISI Impact Factor: 2.986

Total Citations: 7,113

ACS Division of Chemical Information
ACS Division of Computers in Chemistry

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Articles ASAP (As Soon As Publishable)

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The following list of Articles ASAP is limited to the latest 20 articles. Visit the All Articles ASAP page for the complete listing.

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Web Release Date: July 23, 2008

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BALLDock/SLICK: A New Method for Protein-Carbohydrate Docking
Andreas Kerzmann, Jan Fuhrmann, Oliver Kohlbacher, and Dirk Neumann
Web Release Date: 23-Jul-2008; (Article) DOI: 10.1021/ci800103u

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Web Release Date: July 22, 2008

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Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex
Patrick A. Holt, Jonathan B. Chaires, and John O. Trent
Web Release Date: 22-Jul-2008; (Article) DOI: 10.1021/ci800063v

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Chemocavity: Specific Concavity in Protein Reserved for the Binding of Biologically Functional Small Molecules
Shinji Soga, Hiroki Shirai, Masato Kobori, and Noriaki Hirayama
Web Release Date: 22-Jul-2008; (Article) DOI: 10.1021/ci800113c

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An Anchor-Dependent Molecular Docking Process for Docking Small Flexible Molecules into Rigid Protein Receptors
Thy-Hou Lin and Guan-Liang Lin
Web Release Date: 22-Jul-2008; (Article) DOI: 10.1021/ci800124g

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Web Release Date: July 19, 2008

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Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
Kristian Birchall, Valerie J. Gillet, Gavin Harper, and Stephen D. Pickett
Web Release Date: 19-Jul-2008; (Article) DOI: 10.1021/ci800051h

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Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening
Patrick Markt, Caroline McGoohan, Brian Walker, Johannes Kirchmair, Clemens Feldmann, Gabriella De Martino, Gudrun Spitzer, Simona Distinto, Daniela Schuster, Gerhard Wolber, Christian Laggner, and Thierry Langer
Web Release Date: 19-Jul-2008; (Article) DOI: 10.1021/ci800101j

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Web Release Date: July 17, 2008

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Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
Kristian Birchall, Valerie J. Gillet, Gavin Harper, and Stephen D. Pickett
Web Release Date: 17-Jul-2008; (Article) DOI: 10.1021/ci8000502

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Web Release Date: July 16, 2008

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Homodimerization of Neurotensin 1 Receptor Involves Helices 1, 2, and 4: Insights from Quaternary Structure Predictions and Dimerization Free Energy Estimations
Daniele Casciari, Daniele Dell’Orco, and Francesca Fanelli
Web Release Date: 16-Jul-2008; (Article) DOI: 10.1021/ci800048d

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Web Release Date: July 15, 2008

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Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?
Antonio Llinàs, Robert C. Glen, and Jonathan M. Goodman
Web Release Date: 15-Jul-2008; (Article) DOI: 10.1021/ci800058v

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Web Release Date: July 9, 2008

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Book Review of Molecules and Medicine
Robert E. Buntrock
Web Release Date: 09-Jul-2008; (Book Review) DOI: 10.1021/ci800185g

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Book Review of Apple Pro Training Series: Motion 3
Stephen R. Heller
Web Release Date: 09-Jul-2008; (Book Review) DOI: 10.1021/ci800189b

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Web Release Date: July 8, 2008

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Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings
Sara N. Pollock, Evangelos A. Coutsias, Michael J. Wester, and Tudor I. Oprea
Web Release Date: 08-Jul-2008; (Article) DOI: 10.1021/ci7003412

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Scaffold Topologies. 2. Analysis of Chemical Databases
Michael J. Wester, Sara N. Pollock, Evangelos A. Coutsias, Tharun Kumar Allu, Sorel Muresan, and Tudor I. Oprea
Web Release Date: 08-Jul-2008; (Article) DOI: 10.1021/ci700342h

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Book Review of The Adobe Illustrator CS Wow! Book (WOW!)
Stephen R. Heller
Web Release Date: 08-Jul-2008; (Book Review) DOI: 10.1021/ci800188f

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Book Review of Google Version 2.0 - The Calculating Predator
Stephen R. Heller
Web Release Date: 08-Jul-2008; (Book Review) DOI: 10.1021/ci800190g

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Web Release Date: July 4, 2008

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An Alternative Method for the Evaluation of Docking Performance: RSR vs RMSD
Dilmurat Yusuf, Andrew M. Davis, Gerard J. Kleywegt, and Stefan Schmitt
Web Release Date: 04-Jul-2008; (Article) DOI: 10.1021/ci800084x

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Molecular Docking of Cathepsin L Inhibitors in the Binding Site of Papain
Mary Pat Beavers, Michael C. Myers, Parag P. Shah, Jeremy E. Purvis, Scott L. Diamond, Barry S. Cooperman, Donna M. Huryn, and Amos B. Smith III
Web Release Date: 04-Jul-2008; (Article) DOI: 10.1021/ci800085c

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Web Release Date: July 3, 2008

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AIScore  Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes
Stephan Raub, Andreas Steffen, Andreas Kämper, and Christel M. Marian
Web Release Date: 03-Jul-2008; (Article) DOI: 10.1021/ci7004669

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Web Release Date: July 2, 2008

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Speeding Up Chemical Database Searches Using a Proximity Filter Based on the Logical Exclusive OR
Pierre Baldi, Daniel S. Hirschberg, and Ramzi J. Nasr
Web Release Date: 02-Jul-2008; (Article) DOI: 10.1021/ci800076s

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Web Release Date: July 1, 2008

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Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization
Andreas Schüller and Gisbert Schneider
Web Release Date: 01-Jul-2008; (Article) DOI: 10.1021/ci8001205