Chemoinformatics : Concepts, Methods, and Tools for Drug Discovery / edited by Jürgen Bajorath.

Format:

Book

Contributor:

Bajorath, Jürgen, editor.

SpringerLink (Online service)

Series:

Methods in molecular biology 1064-3745 ; 275.

Springer Protocols (Springer-12345)

Methods in Molecular Biology™, 1064-3745 ; 275

Language:

English

Subjects (All):

Pharmacy.

Local Subjects:

Pharmacy.

Physical Description:

1 online resource (XIV, 524 pages).

Contained In:

Springer eBooks

Place of Publication:

Totowa, NJ : Humana Press, 2004.

System Details:

text file PDF

Summary:

In 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.

Contents:

Molecular 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.

Other Format:

Printed edition:

ISBN:

9781592598021

Access Restriction:

Restricted for use by site license.