Chemoinformatics for Drug Discovery （1ST）

[Book Description]

The first guide to address the strengths, weaknesses, case studies, and applications of cheminformatics approaches to drug discovery, Chemoinformatics addresses how these in silico techniques are applied in both academic and industrial research environments. Discussing approaches that have been successful as well as those that have not, the text outlines cheminformatics infrastructure tools and their implementation and describes the impact of different approaches on experimental or pharmaceutical research. A valuable resource for computational, medicinal/pharmaceutical scientists, chemical biologists, and computational biologists, the text includes case studies and applications by experimental and industrial researchers.

[Table of Contents]

Preface                                            vii
Contributors                                       xiii
1 What Are Our Models Really Telling Us? A         1   (32)
Practical Tutorial On Avoiding Common Mistakes
When Building Predictive Models
          W. Patrick Walters
2 The Challenge Of Creativity In Drug Design       33  (18)
          Ajay N. Jain
3 A Rough Set Theory Approach To The Analysis      51  (34)
Of Gene Expression Profiles
          Joachim Petit
          Nathalie Maurice
          Jos? Luis Medina-Franco
          Gerald M. Maggiora
4 Bimodal Partial Least Squares Approach And       85  (12)
Its Application To Chemogenomics Studies For
Molecular Design
          Kiyoshi Hasegawa
          Kimito Funatsu
5 Stability In Molecular Fingerprint Comparison    97  (16)
          Anthony Nicholls
          Brian Kelley
6 Critical Assessment Of Virtual Screening For     113 (18)
Hit Identification
          Dagmar Stumpfe
          J?rgen Bajorath
7 Chemometric Applications Of Naive Bayesian       131 (18)
Models In Drug Discovery: Beyond Compound
Ranking
          Eugen Lounkine
          Peter S. Kutchukian
          Meir Glick
8 Chemoinformatics In Lead Optimization            149 (30)
          Darren V.S. Green
          Matthew Segall
9 Using Chemoinformatics Tools To Analyze          179 (26)
Chemical Arrays In Lead Optimization
          George Papadatos
          Valerie J. Gillet
          Christopher N. Luscombe
          Iain M. McLay
          Stephen D. Pickett
          Peter Willett
10 Exploration Of Structure-Activity               205 (40)
Relationships (SARs) And Transfer Of Key
Elements In Lead Optimization
          Hans Matter
          Stefan G?ssregen
          Friedemann Schmidt
          Gerhard Hessler
          Thorsten Naumann
          Karl-Heinz Baringhaus
11 Development And Applications Of Global Admet    245 (22)
Models: In Silico Prediction Of Human
Microsomal Lability
          Karl-Heinz Baringhaus
          Gerhard Hessler
          Hans Matter
          Friedemann Schmidt
12 Chemoinformatics And Beyond: Moving From        267 (24)
Simple Models To Complex Relationships In
Pharmaceutical Computational Toxicology
          Catrin Hasselgren
          Daniel Muthas
          Ernst Ahlberg
          Samuel Andersson
          Lars Carlsson
          Tobias Noeske
          Jonna St虱ring
          Scott Boyer
13 Applications Of Cheminformatics In              291 (30)
Pharmaceutical Research: Experiences At
Boehringer Ingelheim In Germany
          Bernd Beck
          Michael Bieler
          Peter Haebel
          Andreas Teckentrup
          Alexander Weber
          Nils Weskamp
14 Lessons Learned From 30 Years Of Developing     321 (22)
Successful Integrated Cheminformatic Systems
          Michael S. Lajiness
          Thomas R. Hagadone
15 Molecular Similarity Analysis                   343 (58)
          Jos? L. Medina-Franco
          Gerald M. Maggiora
Index                                              401