In silico drug discovery and design / editor, Markus A. Lill.

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Includes bibliographical references and index.

In silico drug discovery and design / Markus A. Lill -- Molecular docking and structure-based virtual screening / Chenzhong Liao, Megan L. Peach, Risheng Yao & Marc C Nicklaus -- Computational fragment-based drug design / Gregory Sliwoski & Edward W. Lowe Jr. -- Comparative modeling and structure prediction : application to drug discovery / Emidio Capriotti -- Advances in molecular dynamics simulations and free-energy calculations relevant for drug design / Nadine Homeyer & Holger Gohlke -- Quantum mechanical applications in drug discovery / Michael P. Mazanetz -- Pharmacophore modeling / Stefan M. Noha & Daniela Schuster -- QSAR in the new millennium / Vijay M. Khedkar & Evans C. Coutinho -- Receptor-dependent QSAR methods / Xialan Dong & Weifan Zheng -- Computational methods based on molecular shape / Elisabet Gregori-Puigjan-- Machine learning and similarity-based virtual screening techniques / J✹gen Bajorath -- In silico absorption, distribution, metabolism and excretion / Prashant S. Kharkar -- Computational models for toxicity prediction / Sandhya Kortagere -- Computational methods for drug target profiling and polypharmacology / Thierry Langer & Sharon D. Bryant -- Integrating structure-and ligand-based approaches for computer-aided drug design / Gregory L. Wilson & Markus A. Lill -- Binding site identification in target proteins / Yi Xiong, Xiaolei Zhu & Daisuke Kihara -- Index.

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