000			02005nam a22002537a 4500
999			_c30104 _d30104
003			CUTN
005			20190823144541.0
008			190823b ||||| |||| 00| 0 eng d
020			_a9788184892550
041			_aEnglish
082			_a542.8 _bLEA
100			_aLeach, Andrew R.
245			_aAn introduction to chemoinformatics _cAndrew R Leach; Valerie J Gillet
250			_aRev ed
260			_aNew Delhi : _bSpringer, _c2007.
300			_axv, 255 pages : _bill.; _c24 cm.
505			_tRepresentation And Manipulation Of 2D Molecular Structures -- _tRepresentation And Manipulation Of 3D Molecular Structures -- _tMolecular Descriptors -- _tComputational Models -- _tSimilarity Methods -- _tSelecting Diverse Sets Of Compounds -- _tAnalysis Of High-Throughput Screening Data -- _tVirtual Screening -- _tCombinatorial 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			_aCheminformatics
650			_aChemistry
650			_aPharmacy
700			_aGillet, Valerie J.
942			_2ddc _cBOOKS