Chemoinformatics Concepts Methods and Tools for Drug Discovery 1st Edition by Gerald Maggiora ISBN 978-1592598021 1592598021

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Product details: 

ISBN 10:  1592598021

ISBN 13: 978-1592598021

Author: Gerald M. Maggiora

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Table of contents: 

1. Molecular Similarity Measures

2. Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data

3. A Web-Based Chemoinformatics System for Drug Discovery

4. Application of Chemoinformatics to High-Throughput Screening

5. Strategies for the Identification and Generation of Informative Compound Sets

6. Methods for Applying the Quantitative Structure-Activity Relationship Paradigm

7. 3D-LogP

8. Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area

9. Cell-Based Partitioning

10. Partitioning in Binary-Transformed Chemical Descriptor Spaces

11. Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data

12. Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods

13. Designing Combinatorial Libraries Optimized on Multiple Objectives

14. Approaches to Target Class Combinatorial Library Design

15. Simulated Annealing

16. Genetic Algorithms for Classification of Olfactory Stimulants

17. How to Describe Chirality and Conformational Flexibility

18. Novel Scoring Methods in Virtual Ligand Screening

19. Prediction of Drug-Like Molecular Properties

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