000			02839nam a22004695i 4500
001			978-1-4020-6291-9
003			DE-He213
005			20161121231138.0
007			cr nn 008mamaa
008			100301s2007 ne | s |||| 0|eng d
020			_a9781402062919 _9978-1-4020-6291-9
024	7		_a10.1007/978-1-4020-6291-9 _2doi
050		4	_aQD450-801
072		7	_aPNRP _2bicssc
072		7	_aSCI013050 _2bisacsh
082	0	4	_a541.2 _223
100	1		_aLeach, Andrew R. _eauthor.
245	1	3	_aAn Introduction To Chemoinformatics _h[electronic resource] / _cby Andrew R. Leach, Valerie J. Gillet.
264		1	_aDordrecht : _bSpringer Netherlands, _c2007.
300			_aXV, 259 p. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
505	0		_aRepresentation And Manipulation Of 2D Molecular Structures -- Representation And Manipulation Of 3d Molecular Structures -- Molecular Descriptors -- Computational Models -- Similarity Methods -- Selecting Diverse Sets Of Compounds -- Analysis Of High-Throughput Screening Data -- Virtual Screening -- Combinatorial Chemistry And Library Design.
520			_aChemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.
650		0	_aChemistry.
650		0	_aPharmacy.
650		0	_aChemoinformatics.
650		0	_aChemistry, Physical and theoretical.
650	1	4	_aChemistry.
650	2	4	_aTheoretical and Computational Chemistry.
650	2	4	_aComputer Applications in Chemistry.
650	2	4	_aPharmacy.
700	1		_aGillet, Valerie J. _eauthor.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9781402062902
856	4	0	_uhttp://dx.doi.org/10.1007/978-1-4020-6291-9
912			_aZDB-2-CMS
950			_aChemistry and Materials Science (Springer-11644)
999			_c509249 _d509249