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This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Chemoinformatics in Drug Discovery

Introduction

VIRTUAL SCREENING
Chemoinformatics in Lead Discovery
Computational Chemistry, Molecular Complexity and Screening Set Design
Algorithmic Engines in Virtual Screening
Strengths and Limitations of Pharmacophore-Based Virtual Screening

HIT AND LEAD DISCOVERY
Enhancing Hit Quality and Diversity Within Assay Throughput Constraints
Molecular Diversity in Lead Discovery: From Quantity to Quality
In Silico Lead Optimization

DATABASES AND LIBRARIES
WOMBAT: World of Molecular Bioactivity
Cabinet - Chemical And Biological Informatics Network
Structure Modification in Chemical Databases
Rational Design of GPCR-specific Combinational Libraries Based on the Concept of Privileged Substructures

CHEMINFORMATICS APPLICATIONS
A Practical Strategy for Directed Compound Acquisition
Efficient Strategies for Lead Optimization
Chemoinformatic Tools for Library Design and the Hit-to-Lead Process: A User's Perspective
Application of Predictive QSAR Models to Database Mining
Drug Discovery in Academia - a Case Study