Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery

Autor:	Michael J. Bodkin, Michelle Southey, Alexander Heifetz, Inaki Morao, Andrea Townsend-Nicholson
Rok vydání:	2017
Předmět:	0301 basic medicine Ligand Computer science Drug discovery Hit to lead Computational biology 01 natural sciences 0104 chemical sciences 010404 medicinal & biomolecular chemistry 03 medical and health sciences 030104 developmental biology Docking (molecular) Structure based Molecule
Zdroj:	Methods in Molecular Biology Methods in Molecular Biology-Computational Methods for GPCR Drug Discovery Methods in Molecular Biology ISBN: 9781493974641
ISSN:	1064-3745 1940-6029
DOI:	10.1007/978-1-4939-7465-8_19
Popis:	GPCR modeling approaches are widely used in the hit-to-lead (H2L) and lead optimization (LO) stages of drug discovery. The aims of these modeling approaches are to predict the 3D structures of the receptor-ligand complexes, to explore the key interactions between the receptor and the ligand and to utilize these insights in the design of new molecules with improved binding, selectivity or other pharmacological properties. In this book chapter, we present a brief survey of key computational approaches integrated with hierarchical GPCR modeling protocol (HGMP) used in hit-to-lead (H2L) and in lead optimization (LO) stages of structure-based drug discovery (SBDD). We outline the differences in modeling strategies used in H2L and LO of SBDD and illustrate how these tools have been applied in three drug discovery projects.
Databáze:	OpenAIRE
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