000			01509nam a2200169Ia 4500
999			_c295182 _d295182
020			_a1588292614
082			_a615.19 CHE
100			_a Jurgen Bajorath
245			_aChemoinformatics: Concepts, Methods, and Tools for Drug Discovery
260			_aTotowa, N.J _bHumana Press _c2004
300			_a xiii, 524 p. : ill ; 24 cm.
490			_a Methods in molecular biology (Clifton, N.J.), v. 275.
505			_a 1. Molecular similarity measures -- 2. Evaluation of molecular similarity and molecular diversity methods using biological activity data -- 3. A web-based chemoinformatics system for drug discovery -- 4. Application of chemoinformatics to high throughput screening -- 5. Strategies for the identification and generation of informative compound sites -- 6. Methods for applying the quantitative structure -- 7. 3D-logp; an alignment-free 3D description of local lipophilicity for QSAR studies -- 8. Derivation and applications of molecular descriptors based on approximate surface area -- 9. Cell-based partitioning -- 10. Partitioning in binary-transformed chemical descriptor spaces.
520			_aUniv. of Washington, Seattle. Offers a survey of key concepts, novel methods, and applications of chemoinformatics. Discusses the theory behind the concepts of molecular similarity and diversity and offers different methods for describing molecular chirality and conformational parameters. For researchers.
650			_a Cheminformatics. Computational chemistry.
942			_cBK