Chemoinformatics for drug discovery (Hoboken, 2014). - ОГЛАВЛЕНИЕ / CONTENTS

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ОбложкаChemoinformatics for drug discovery / ed. by J.Bajorath. - Hoboken: Wiley, 2014. - xv, 415 p., [23] l. ill.: ill. - Bibliogr. at the end of the chapters. - Ind.: p.401-415. - ISBN 978-1-118-13910-3
 

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Оглавление / Contents
 
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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