000			01363nam a2200169Ia 4500
999			_c294861 _d294861
020			_a9788184892550
082			_a 615.19 LEA-I
100			_aAndrew R Leach
245			_aAn Introduction to Chemoinformatics
260			_aNew Delhi _bSpringer ( India ) Pvt. Ltd. _c2007
300			_a xv, 255p.
505			_a Representation 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 -- Appendix 1. Matrices, eigenvectors and eigenvalues -- Appendix 2. Conformation, energy calculations and energy surfaces.
520			_a "This text aims to provide a comprehensive 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
650			_a Cheminformatics. Drug Design. Chemistry, Pharmaceutical -- methods.
700			_aValerie J Gillet
942			_cBK