000			05210cam a2200421 i 4500
001			16442422
003			EG-ScBUE
005			20250731101637.0
008			100901t2011 nyua f b 001 0 eng d
020			_a9781607618386 (alk. paper)
020			_a1607618389 (alk. paper)
035			_a(OCoLC)ocn669000963
040			_aHNC _beng _erda _cHNC _dCUS _dYDXCP _dBTCTA _dBWX _dCOU _dMIA _dDLC _dEG-ScBUE
082	0	4	_a542.85 _bCHE _222
245	0	0	_aChemoinformatics and computational chemical biology / _cedited by Jürgen Bajorath.
264		1	_aNew York : _bHumana Press / Springer Science, _c[2011]
264		4	_cc2011
300			_ax, 588 pages : _billustrations (some color) ; _c27 cm.
336			_2rdacontent _atext _btxt
337			_2rdamedia _aunmediated _bn
338			_2rdacarrier _avolume _bnc
490	0		_aSpringer protocols
490	0		_aMethods in molecular biology ; _v672
504			_aIncludes bibliographical references and index.
505	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.
520			_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.
650		7	_aCheminformatics. _2BUEsh
650		7	_aComputational Biology _xmethods _vLaboratory Manuals. _2BUEsh
650		7	_aBiochemistry _xmethods _vLaboratory Manuals. _2BUEsh
650		7	_aCombinatorial Chemistry Techniques _xmethods. _2BUEsh
650		7	_aChemistry, Pharmaceutical _xmethods. _2BUEsh
651			_2BUEsh
653			_bENGCHE _bGGEN _cNovember2018
655			_vReading book
700	1		_aBajorath, Jürgen, _eeditor. _941866
776	0	8	_iOnline version: _tChemoinformatics and computational chemical biology. _dNew York, N.Y. : Humana Press, c2010 _w(OCoLC)669179169
942			_2ddc _cBB
999			_c26927 _d26899