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Computer-Aided Drug Discovery
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Computer-Aided Drug Discovery Humana Press | Pharmacology & Toxicology | July 8, 2016 | ISBN-10: 1493935194 | 290 pages | pdf | 7.74 mb Editors: Zhang, Wei (Ed.) Features practical, hands-on instruction for the use of CADD systems Includes tips from experts in the field to ensure successful implementation Focuses on the vital early stages of the drug discovery process This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design. In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies. The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested. Practical and thorough, Computer-Aided Drug Discovery serves as an ideal addition to the Methods in Pharmacology and Toxicology series, guiding researchers toward their lab’s goals with this exciting and versatile technology. Contents Preface. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . v Contributors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ix Molecular Dynamics Simulations and Computer-Aided Drug Discovery. . . . . . . . . . 1 Ryan C. Godwin, Ryan Melvin, and Freddie R. Salsbury Jr. A Review of Evolutionary Algorithms for Computing Functional Conformations of Protein Molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 Amarda Shehu Incorporating Receptor Flexibility into Structure-Based Drug Discovery . . . . . . . . . 65 Chung F. Wong Understanding Water and Its Many Roles in Biological Structure: Ways to Exploit a Resource for Drug Discovery . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85 Mostafa H. Ahmed, Alessio Amadasi, Alexander S. Bayden, Derek J. Cashman, Pietro Cozzini, Chenxiao Da, Deliang L. Chen, Micaela Fornabaio, Vishal N. Koparde, Andrea Mozzarelli, Hardik I. Parikh, Aurijit Sarkar, J. Neel Scarsdale, Francesca Spyrakis, J. Andrew Surface, Ashutosh Tripathi, Saheem A. Zaidi, and Glen E. Kellogg CAVITY: Mapping the Druggable Binding Site . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111 Weilin Zhang, Yaxia Yuan, Jianfeng Pei, and Luhua Lai Methods for Detecting Protein Binding Interfaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133 Nurit Haspel MDock: An Ensemble Docking Suite for Molecular Docking, Scoring and In Silico Screening . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153 Chengfei Yan and Xiaoqin Zou Pharmacophore Modeling: Methods and Applications. . . . . . . . . . . . . . . . . . . . . . . . . . 167 David Ryan Koes Computational Fragment-Based Drug Design. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 189 Chunquan Sheng, Guoqiang Dong, and Chen Wang Applications of the Fragment Molecular Orbital Method to Drug Research . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 217 Michael P. Mazanetz, Ewa Chudyk, Dmitri G. Fedorov, and Yuri Alexeev Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases . . . . . . . . . . . . . . . . . . . . . . . 257 Pravin Ambure, Rahul Balasaheb Aher, and Kunal Roy Index. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 297  |
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12楼2016-06-25 06:14:03
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2016-06-22 20:16
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