Molecular dynamics-driven drug discovery: leaping forward with confidence
Date
2017
Authors
Ganesan, Aravindhan
Coote, Michelle
Barakat, Khaled
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising lead compounds for clinical testing. The past decade has witnessed tremendous growth in computational capabilities that enable in silico approaches to expedite drug discovery processes. Molecular dynamics (MD) has become a particularly important tool in drug design and discovery. From classical MD methods to more sophisticated hybrid classical/quantum mechanical (QM) approaches, MD simulations are now able to offer extraordinary insights into ligand-receptor interactions. In this review, we discuss how the applications of MD approaches are significantly transforming current drug discovery and development efforts.
Description
Keywords
humans, hydrogen-ion concentration, molecular conformation, protein binding, proteins, drug discovery, molecular dynamics simulation
Citation
Collections
Source
Drug discovery today
Type
Journal article
Book Title
Entity type
Access Statement
Open Access
License Rights
CC BY-NC-ND