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Comparative Modeling: The State of the Art and Protein Drug Target Structure Prediction

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 6 Year: 2011 Page: 532-547
Author(s): Tianyun Liu, Grace W. Tang, Emidio Capriotti

On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 6 Year: 2011 Page: 450-474
Author(s): Kunal Roy, Indrani Mitra

Recent Advances on Aqueous Solubility Prediction

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 5 Year: 2011 Page: 328-338
Author(s): Junmei Wang, Tingjun Hou

Exploring Quantitative Nanostructure-Activity Relationships (QNAR) Modeling as a Tool for Predicting Biological Effects of Manufactured Nanoparticles

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 3 Year: 2011 Page: 217-225
Author(s): Denis Fourches, Dongqiuye Pu, Alexander Tropsha

Metabolic Networks: Beyond the Graph

Journal: Current Computer-Aided Drug Design
Volume: 7 Issue: 2 Year: 2011 Page: 122-132
Author(s): Andres Bernal, Edgar Daza

From Chemical Graphs in Computer-Aided Drug Design to General Markov-Galvez Indices of Drug-Target, Proteome, Drug-Parasitic Disease, Technological, and Social-Legal Networks

Journal: Current Computer-Aided Drug Design
Volume: 7 Issue: 4 Year: 2011 Page: 315-337
Author(s): Pablo Riera-Fernandez, Cristian R. Munteanu, Julian Dorado, Raquel Martin-Romalde, Aliuska Duardo-Sanchez, Humberto Gonzalez-Diaz

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

Journal: Current Computer-Aided Drug Design
Volume: 7 Issue: 2 Year: 2011 Page: 146-157
Author(s): Xuan-Yu Meng, Hong-Xing Zhang, Mihaly Mezei, Meng Cui

Fragment-Based Drug Design: Computational and Experimental State of the Art

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 6 Year: 2011 Page: 500-520
Author(s): Laurent Hoffer, Jean-Paul Renaud, Dragos Horvath

Molecular Determinants of Enzyme Cold Adaptation: Comparative Structural and Computational Studies of Cold- and Warm-Adapted Enzymes

Journal: Current Protein & Peptide Science
Volume: 12 Issue: 7 Year: 2011 Page: 657-683
Author(s): Elena Papaleo, Matteo Tiberti, Gaetano Invernizzi, Marco Pasi, Valeria Ranzani

Predicting the pKa of Small Molecules

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 5 Year: 2011 Page: 307-327
Author(s): Matthias Rupp, Robert Korner, Igor V. Tetko

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