PREFACE ....................................................... vii
CONTRIBUTORS ................................................. xiii
1 WHAT ARE OUR MODELS REALLY TELLING US? A PRACTICAL
TUTORIAL ON AVOIDING COMMON MISTAKES WHEN BUILDING
PREDICTIVE MODELS ............................................. 1
Patrick Walters
2 THE CHALLENGE OF CREATIVITY IN DRUG DESIGN ................... 33
Ajay N. Jain
3 A ROUGH SET THEORY APPROACH TO THE ANALYSIS OF GENE
EXPRESSION PROFILES .......................................... 51
Joacliim Petit, Nathalie Meurice, Jose Luis Medina-Franco,
and Gerald Maggiora
4 BIMODAL PARTIAL LEAST-SQUARES APPROACH AND ITS APPLICATION
TO CHEMOGENOMICS STUDIES FOR MOLECULAR DESIGN ................ 85
Kiyoshi Hasegawa and Kimito Funatsu
5 STABILITY IN MOLECULAR FINGERPRINT COMPARISON ................ 97
Anthony Nicholls and Brian Kelley
6 CRITICAL ASSESSMENT OF VIRTUAL SCREENING FOR HIT
IDENTIFICATION .............................................. 113
Dagmar Stumpfe and Jurgen Bajorath
7 CHEMOMETRIC APPLICATIONS OF NAIVE BAYESIAN MODELS IN DRUG
DISCOVERY: BEYOND COMPOUND RANKING .......................... 131
Eugen Lounkine, Peter S. Kutchukian, and Meir Glick
8 CHEMOINFORMATICS IN LEAD OPTIMIZATION ....................... 149
Darren V. S. Green and Matthew Segall
9 USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN
LEAD OPTIMIZATION ........................................... 179
George Papadatos, Valerie J. Gillet, Christopher
N. Luscombe, Iain M. McLay, Stephen D. Pickett, and Peter
Willett
10 EXPLORATION OF STRUCTURE-ACTIVITY RELATIONSHIPS (SARs) AND
TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION ............... 205
Hans Matter, Stefan Gussregen, Friedemann Schmidt, Gerhard
Hessler, Thorsten Naumann, and Karl-H'einz Baringhaus
11 DEVELOPMENT AND APPLICATIONS OF GLOBAL ADMET MODELS: IN
SILICO PREDICTION OF HUMAN MICROSOMAL LABILITY .............. 245
Karl-Heinz Baringhaus, Gerhard Hessler, Hans Matter, and
Friedemann Schmidt
12 CHEMOINFORMATICS AND BEYOND: MOVING FROM SIMPLE MODELS TO
COMPLEX RELATIONSHIPS IN PHARMACEUTICAL COMPUTATIONAL
TOXICOLOGY .................................................. 267
Catrin Hasselgren, Daniel Muthas, Ernst Ahlberg, Samuel
Andersson, Lars Carlsson, Tobias Noesce, Jonna Stålring,
and Scott Boyer
13 APPLICATIONS OF CHEMINFORMATICS IN PHARMACEUTICAL
RESEARCH: EXPERIENCES AT BOEHRINGER INGELHEIM IN GERMANY .... 291
Bernd Beck, Michael Bieler, Peter Haebel, Andreas
Teckentrup, Alexander Weber, and Nils Weskamp
14 LESSONS LEARNED FROM 30 YEARS OF DEVELOPING SUCCESSFUL
INTEGRATED CHEMINFORMATIC SYSTEMS ........................... 321
Michael S. Lajiness and Thomas R. Hagadone
15 MOLECULAR SIMILARITY ANALYSIS ............................... 343
José L. Medina-Franco and Gerald M. Maggiora
INDEX .......................................................... 401
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