Scaffold Hopping in Medicinal Chemistry (Hardcover, 1st)

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