05210cam a2200421 i 4500 16442422 EG-ScBUE 20250731101637.0 100901t2011 nyua f b 001 0 eng d 9781607618386 (alk. paper) 1607618389 (alk. paper) (OCoLC)ocn669000963 HNC eng rda HNC CUS YDXCP BTCTA BWX COU MIA DLC EG-ScBUE 542.85 CHE 22 Chemoinformatics and computational chemical biology / edited by Jürgen Bajorath. New York : Humana Press / Springer Science, [2011] c2011 x, 588 pages : illustrations (some color) ; 27 cm. rdacontent text txt rdamedia unmediated n rdacarrier volume nc Springer protocols Methods in molecular biology ; 672 Includes bibliographical references and index. Some trends in chem(o)informatics / Wendy A. Warr -- Molecular similarity measures / Gerald M. Maggiora and Veerabahu Shanmugasundaram -- The ups and downs of structure-activity landscapes / Rajarshi Guha -- Computational analysis of activity and selectivity cliffs / Lisa Peltason and Jurgen Bajorath -- Similarity searching using 2D structural fingerprints / Peter Willett -- Predicting the performance of fingerprint similarity searching / Martin Vogt and Jurgen Bajorath -- Bayesian methods in virtual screening and chemical biology / Andreas Bender -- Reduced graphs and their applications in chemoinformatics / Kristian Birchall and Valerie J. Gillet -- Fragment descriptors in structure-property modeling and virtual screening / Alexandre Varnek -- The scaffold tree : an efficient navigation in the scaffold universe / Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner -- Pharmacophore-based virtual screening / Dragos Horvath -- De novo drug design / Markus Hartenfeller and Gisbert Schneider -- Classification of chemical reactions and chemoinformatics processing of enzymatic transformations / Diogo A.R.S. Latino and Joao Aires-de-Sousa -- Informatics approach to the rational design of siRNA libraries / Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng -- Beyond rhodopsin : G protein-coupled receptor structure and modeling incorporating the [beta]2-adrenergic and adenosine Ab2sa crystal structures / Andrew J. Tebben and Dora M. Schnur -- Methods for combinatorial and parallel library design / Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro -- The interweaving of cheminformatics and HTS / Anne Kummel and Christian N. Parker -- Computational systems chemical biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leitao, and Alexander Tropsha -- Ligand-based approaches to in silico pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres -- Molecular test systems for cmputational selectivity studies and systematic analysis of compound selectivity profiles / Dagmar Stumpfe, Eugen Lounkine, and Jurgen Bajorath -- Application of support vector machine-based ranking strategies to search for target-selective compounds / Anne Mai Wassermann, Hanna Geppert, and Jurgen Bajorath -- What do we know? : simple statistical techniques that help / Anthony Nicholls. Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular Biology™ series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study. Cheminformatics. BUEsh Computational Biology methods Laboratory Manuals. BUEsh Biochemistry methods Laboratory Manuals. BUEsh Combinatorial Chemistry Techniques methods. BUEsh Chemistry, Pharmaceutical methods. BUEsh BUEsh ENGCHE GGEN November2018 Reading book Bajorath, Jürgen, editor. 41866 Online version: Chemoinformatics and computational chemical biology. New York, N.Y. : Humana Press, c2010 (OCoLC)669179169 ddc BB 26927 26899 0 0 ddc 0 0 Baccah MAIN MAIN 1ST 2018-11-01 Purchase 2750.00 0 542.85 CHE 000043741 2025-07-15 00:00:00 BB