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001			235007
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008			100301s2004 xxu| s |||| 0|eng d
020			_a9781592598021
024	7		_a10.1385/1592598021 _2doi
040			_aES-MaUEC _bspa _cES-MaUEC
245	1	0	_aChemoinformatics _bConcepts, Methods, and Tools for Drug Discovery _cedited by Jürgen Bajorath.
250			_a1st edition 2004
264		1	_aTotowa, NJ _bHumana Press _c2004
300			_a1 recurso en línea (XIV, 524 páginas) _b
336			_atexto _btxt _2rdacontent
337			_aelectrónico _bc _2rdamedia
338			_arecurso electrónico _bcr _2rdacarrier
347			_aarchivo de texto _bPDF
490	0		_aMethods in Molecular Biology _x1940-6029 _v275
505	0		_aMolecular Similarity Measures -- Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data -- A Web-Based Chemoinformatics System for Drug Discovery -- Application of Chemoinformatics to High-Throughput Screening -- Strategies for the Identification and Generation of Informative Compound Sets -- Methods for Applying the Quantitative Structure-Activity Relationship Paradigm -- 3D-LogP -- Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area -- Cell-Based Partitioning -- Partitioning in Binary-Transformed Chemical Descriptor Spaces -- Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data -- Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods -- Designing Combinatorial Libraries Optimized on Multiple Objectives -- Approaches to Target Class Combinatorial Library Design -- Simulated Annealing -- Genetic Algorithms for Classification of Olfactory Stimulants -- How to Describe Chirality and Conformational Flexibility -- Novel Scoring Methods in Virtual Ligand Screening -- Prediction of Drug-Like Molecular Properties.
520			_aIn the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; the generation of novel classes of molecular descriptors; and Web-based tools for chemical database access and management. Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P450 isoforms. State-of-the-art and user-friendly, Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process.
700	1		_aBajorath, Jürgen _eeditor literario _4edt _4http://id.loc.gov/vocabulary/relators/edt
776	0	8	_iPrinted edition: _z9781617374593
776	0	8	_iPrinted edition: _z9781588292612
776	0	8	_iPrinted edition: _z9781489939746
856	4	0	_uhttps://go.openathens.net/redirector/universidadeuropea.es?url=https://doi.org/10.1385/1592598021 _z(usuarios Universidad Europea de Valencia)
942			_2lcc _cLE
988			_aSpringer_Protocols_2004
999			_c235007 _d235007