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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

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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

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Chemical Domain of QSAR Models from Atom-Centered Fragments

Ralph Khne, Ralf-Uwe Ebert and Gerrit Schrmann

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

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

DOI: 10.1021/ci900313u

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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

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

DOI: 10.1021/ci900364w

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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

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Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

Lars Carlsson, Ernst Ahlberg Helgee and Scott Boyer

J. Chem. Inf. Model., 2009, 49 (11), pp 2551–2558

Publication Date (Web): October 14, 2009 (Article)

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

Hui Sun Lee, Cheol Soon Lee, Jeong Sook Kim, Dong Hou Kim and Han Choe

J. Chem. Inf. Model., 2009, 49 (11), pp 2419–2428

Publication Date (Web): October 23, 2009 (Article)

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A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data

Ernst Ahlberg Helgee, Lars Carlsson and Scott Boyer

J. Chem. Inf. Model., 2009, 49 (11), pp 2559–2563

Publication Date (Web): October 30, 2009 (Article)

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Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates

Lisa Michielan, Lothar Terfloth, Johann Gasteiger and Stefano Moro

J. Chem. Inf. Model., 2009, 49 (11), pp 2588–2605

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

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Role of Halogen Bonds in Thyroid Hormone Receptor Selectivity: Pharmacophore-Based 3D-QSSR Studies

Napoleo F. Valadares, Lvia B. Salum, Igor Polikarpov, Adriano D. Andricopulo and Richard C. Garratt

J. Chem. Inf. Model., 2009, 49 (11), pp 2606–2616

Publication Date (Web): October 28, 2009 (Article)

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