05351cam a2200433 i 450000100090000000300090000900500170001800800410003502000310007602000280010703500240013504000720015908200200023124500880025126400570033926400100039630000570040633600260046333700280048933800270051749000230054449000400056750400510060750523180065852013090297665000280428565000630431365000540437665000560443065000470448665100100453365300310454365500170457470000400459177601300463194200120476199900170477395201270479016442422EG-ScBUE20250731101637.0100901t2011    nyua   f b    001 0 eng d  a9781607618386 (alk. paper)  a1607618389 (alk. paper)  a(OCoLC)ocn669000963  aHNCbengerdacHNCdCUSdYDXCPdBTCTAdBWXdCOUdMIAdDLCdEG-ScBUE04a542.85bCHE22200aChemoinformatics and computational chemical biology /cedited by Jürgen Bajorath. 1aNew York :bHumana Press / Springer Science,c[2011] 4cc2011  ax, 588 pages :billustrations (some color) ;c27 cm.  2rdacontentatextbtxt  2rdamediaaunmediatedbn  2rdacarrieravolumebnc0 aSpringer protocols0 aMethods in molecular biology ;v672  aIncludes bibliographical references and index.0 aSome 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.  aOver 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. 7aCheminformatics.2BUEsh 7aComputational BiologyxmethodsvLaboratory Manuals.2BUEsh 7aBiochemistryxmethodsvLaboratory Manuals.2BUEsh 7aCombinatorial Chemistry Techniquesxmethods.2BUEsh 7aChemistry, Pharmaceuticalxmethods.2BUEsh  2BUEsh  bENGCHEbGGENcNovember2018  vReading book1 aBajorath, Jürgen,eeditor.94186608iOnline version:tChemoinformatics and computational chemical biology.dNew York, N.Y. : Humana Press, c2010w(OCoLC)669179169  2ddccBB  c26927d26899  00102ddc40708BaccahaMAINbMAINc1STd2018-11-01ePurchaseg2750.00l0o542.85 CHEp000043741r2025-07-15 00:00:00yBB