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Scaffold Hopping in Medicinal Chemistry / Edition 1
     

Scaffold Hopping in Medicinal Chemistry / Edition 1

by Nathan Brown
 

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ISBN-10: 3527333649

ISBN-13: 9783527333646

Pub. Date: 12/16/2013

Publisher: Wiley

This first systematic treatment of the concept and practice of scaffold hopping shows the tricks of the trade and provides invaluable guidance for the reader's own projects.

The first section serves as an introduction to the topic by describing the concept of scaffolds, their discovery, diversity and representation, and their importance for finding new chemical

Overview

This first systematic treatment of the concept and practice of scaffold hopping shows the tricks of the trade and provides invaluable guidance for the reader's own projects.

The first section serves as an introduction to the topic by describing the concept of scaffolds, their discovery, diversity and representation, and their importance for finding new chemical entities. The following part describes the most common tools and methods for scaffold hopping, whether topological, shape-based or structure-based. Methods such as CATS, Feature Trees, Feature Point Pharmacophores (FEPOPS), and SkelGen are discussed among many others. The final part contains three fully documented real-world examples of successful drug development projects by scaffold hopping that illustrate the benefits of the approach for medicinal chemistry.

While most of the case studies are taken from medicinal chemistry, chemical and structural biologists will also benefit greatly from the insights presented here.

Product Details

ISBN-13:
9783527333646
Publisher:
Wiley
Publication date:
12/16/2013
Series:
Methods and Principles in Medicinal Chemistry Series , #58
Pages:
328
Product dimensions:
11.90(w) x 8.50(h) x 1.10(d)

Related Subjects

Table of Contents

PART I: SCAFFOLDS: IDENTIFICATION, REPRESENTATION DIVERSITY AND NAVIGATION
Identifying and Representing Scaffolds
Markush Structures and Chemical Patents
Scaffold Diversity in Medicinal Chemistry Space
Scaffold Mining of Publicly Available Compound Data
Exploring Virtual Scaffold Spaces

PART II: SCAFFOLD HOPPING METHODS
Similarity-Based Scaffold Hopping Using 2D Fingerprints
CATS for Scaffold-Hopping in Medicinal Chemistry
Reduced Graphs
Feature Trees
Feature Point Pharmacophores (FEPOPS)
Three-Dimensional Scaffold Replacement Methods
Spherical Harmonic Molecular Surfaces (ParaSurf and ParaFit)
The XED Forcefield and Spark
Molecular Interaction Fingerprints
SkelGen

PART III: CASE STUDIES
Case Study 1: Scaffold Hopping for T-Type Calcium Channel and Glycine Transporter Type 1 Inhibitors
Case Study 2: Bioisosteric Replacements for the Neurokinin 1 Receptor (NK1R)
Case Study 3: Fragment Hopping to Design Highly Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors

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