An Introduction To Chemoinformatics

• Main Authors: Leach, Andrew R. (Author), Gillet, Valerie J. (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Dordrecht : Springer Netherlands, 2007.
• Subjects: Chemistry.; Pharmacy.; Chemoinformatics.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.; Computer Applications in Chemistry.

Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinf...

Table of Contents:

• Representation And Manipulation Of 2D Molecular Structures
• Representation And Manipulation Of 3d Molecular Structures
• Molecular Descriptors
• Computational Models
• Similarity Methods
• Selecting Diverse Sets Of Compounds
• Analysis Of High-Throughput Screening Data
• Virtual Screening
• Combinatorial Chemistry And Library Design.