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Journal of Chemical Information and Modeling

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Computational Study of Dispersion and Extent of Mutated and Duplicated Sequences of the H5N1 Influenza Neuraminidase over the Period 1997−2008

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

Multi-Assay-Based Structure−Activity Relationship Models: Improving Structure−Activity Relationship Models by Incorporating Activity Information from Related Targets

RED: A Set of Molecular Descriptors Based on Rényi Entropy

Molecular Docking Screens Using Comparative Models of Proteins

Improving Virtual Screening Performance against Conformational Variations of Receptors by Shape Matching with Ligand Binding Pocket

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Current Issue

Reports new methodology and applications in molecular modeling and cheminformatics. Topics include computer-aided molecular design, chemical library representation and searching, biopharmaceutical modeling, and drug discovery.

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Just Accepted manuscripts are peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing.

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Articles ASAP (As Soon As Publishable)

ASAP articles are edited and published online ahead of print.

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Identification of Novel Non-Hydroxamate Anthrax Toxin Lethal Factor Inhibitors by Topomeric Searching, Docking and Scoring, and in Vitro Screening

Ting-Lan Chiu, Jonathan Solberg, Satish Patil, Todd W. Geders, Xia Zhang, Subhashree Rangarajan, Rawle Francis, Barry C. Finzel, Michael A. Walters, Derek J. Hook and Elizabeth A. Amin

J. Chem. Inf. Model., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 20, 2009 (Article)

DOI: 10.1021/ci900186w

Abstract | Supporting Info

Class I Phospho-inositide-3-kinases (PI3Ks) Isoform-Specific Inhibition Study by the Combination of Docking and Molecular Dynamics Simulation

Ming Han and John Z. H. Zhang

J. Chem. Inf. Model., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 20, 2009 (Article)

DOI: 10.1021/ci900175n

Abstract | Supporting Info

Chemical Domain of QSAR Models from Atom-Centered Fragments

Ralph K

hne, Ralf-Uwe Ebert and Gerrit Sch

rmann

J. Chem. Inf. Model., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 20, 2009 (Article)

DOI: 10.1021/ci900313u

Abstract

The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening

Tuomo Kalliokoski, Heikki S. Salo, Maija Lahtela-Kakkonen and Antti Poso

J. Chem. Inf. Model., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 20, 2009 (Article)

DOI: 10.1021/ci900364w

Abstract | Supporting Info

Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape Distributions

Sourav Das, Arshad Kokardekar and Curt M. Breneman

J. Chem. Inf. Model., Articles ASAP (As Soon As Publishable)

Publication Date (Web): November 18, 2009 (Article)

DOI: 10.1021/ci900317x

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Current Issue

The latest published issue of Journal of Chemical Information and Modeling.

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Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects

Anne Mai Wassermann, Hanna Geppert and J

rgen Bajorath

J. Chem. Inf. Model., 2009, 49 (10), pp 2155–2167

Publication Date (Web): September 25, 2009 (Article)

DOI: 10.1021/ci9002624

Abstract | Supporting Info

Critical Comparison of Virtual Screening Methods against the MUV Data Set

Pekka Tiikkainen, Patrick Markt, Gerhard Wolber, Johannes Kirchmair, Simona Distinto, Antti Poso and Olli Kallioniemi

J. Chem. Inf. Model., 2009, 49 (10), pp 2168–2178

Publication Date (Web): October 2, 2009 (Article)

DOI: 10.1021/ci900249b

Abstract | Supporting Info

Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series

Mihiret T. Sisay, Lisa Peltason and J

rgen Bajorath

J. Chem. Inf. Model., 2009, 49 (10), pp 2179–2189

Publication Date (Web): September 18, 2009 (Article)

DOI: 10.1021/ci900243a

Abstract

Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods

Nikil Wale and George Karypis

J. Chem. Inf. Model., 2009, 49 (10), pp 2190–2201

Publication Date (Web): September 18, 2009 (Article)

DOI: 10.1021/ci9000376

Abstract

Enhanced HTS Hit Selection via a Local Hit Rate Analysis

Bruce A. Posner, Hualin Xi and James E. J. Mills

J. Chem. Inf. Model., 2009, 49 (10), pp 2202–2210

Publication Date (Web): October 1, 2009 (Article)

DOI: 10.1021/ci900113d

Abstract

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Most Read Articles

Most Read articles are updated on a monthly basis and available as 1 month and 12 month lists. Below is a Top 5 excerpt from the 1 month list.

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Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications

Oranit Dror, Dina Schneidman-Duhovny, Yuval Inbar, Ruth Nussinov and Haim J. Wolfson

J. Chem. Inf. Model., 2009, 49 (10), pp 2333–2343

Publication Date (Web): October 5, 2009 (Article)

DOI: 10.1021/ci900263d

Abstract

Predicting pK_a

Adam C. Lee and Gordon M. Crippen

J. Chem. Inf. Model., 2009, 49 (9), pp 2013–2033

Publication Date (Web): August 24, 2009 (Perspective)

DOI: 10.1021/ci900209w

Abstract

Critical Comparison of Virtual Screening Methods against the MUV Data Set

Pekka Tiikkainen, Patrick Markt, Gerhard Wolber, Johannes Kirchmair, Simona Distinto, Antti Poso and Olli Kallioniemi

J. Chem. Inf. Model., 2009, 49 (10), pp 2168–2178

Publication Date (Web): October 2, 2009 (Article)

DOI: 10.1021/ci900249b

Abstract | Supporting Info

Fluorine Bonding — How Does It Work In Protein−Ligand Interactions?

Peng Zhou, Jianwei Zou, Feifei Tian and Zhicai Shang

J. Chem. Inf. Model., 2009, 49 (10), pp 2344–2355

Publication Date (Web): September 29, 2009 (Article)

DOI: 10.1021/ci9002393

Abstract | Supporting Info

Molecular Docking Screens Using Comparative Models of Proteins

Hao Fan, John J. Irwin, Benjamin M. Webb, Gerhard Klebe, Brian K. Shoichet and Andrej Sali

J. Chem. Inf. Model., Articles ASAP (As Soon As Publishable)

Publication Date (Web): October 21, 2009 (Article)

DOI: 10.1021/ci9003706

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Most Cited Articles

Most Cited articles are updated on a monthly basis and available as Last 3 Years and All Time lists. Citation data is made available by participants in CrossRef's Cited-by Linking service. Below is an excerpt from the Last 3 Years list (published across all volumes). For a more comprehensive list of citations, users are encouraged to perform a search in SciFinder.

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The development of versions 3 and 4 of the Cambridge Structural Database System

Frank H. Allen, John E. Davies, Jean J. Galloy, Owen Johnson, Olga Kennard, Clare F. Macrae, Eleanor M. Mitchell, Gary F. Mitchell, J. Michael Smith, David G. Watson

J. Chem. Inf. Comput. Sci., 1991, 31 (2), pp 187–204

Publication Date: May 1991 (Article)

DOI: 10.1021/ci00002a004