Chemoinformatics in drug discovery

著者

• Oprea, Tudor I.

書誌事項

Chemoinformatics in drug discovery

edited by Tudor I. Oprea

（Methods and principles in medicinal chemistry / edited by R. Mannhold ... [et al.], v. 23）

Wiley-VCH, c2005

注記

Includes bibliographical references and index

内容説明・目次

内容説明

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.

目次

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

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詳細情報

• NII書誌ID(NCID): BA73313496
• ISBN:
  • 3527307532
• 出版国コード: gw
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: Weinheim
• ページ数/冊数: xxii, 493 p.
• 大きさ: 25 cm
• 分類:
  • DC22 : 615.19
• 件名:
  • LCSH : Drugs -- Design
  • LCSH : Cheminformatics
  • MESH : Drug Design
  • MESH : Chemistry, Pharmaceutical
• 親書誌ID:
  • BA22871556