title: Molecular dynamics-driven drug discovery: leaping forward with confidence.
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.
authors.affiliation: Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB, Canada.
authors.forename: Aravindhan
authors.initials: A
authors.lastname: Ganesan
authors.affiliation: ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia.
authors.forename: Michelle L
authors.initials: ML
authors.lastname: Coote
authors.affiliation: Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB, Canada. Electronic address: kbarakat@ualberta.ca.
authors.forename: Khaled
authors.initials: K
authors.lastname: Barakat
mesh_terms: D055808:Drug Discovery; D006801:Humans; D006863:Hydrogen-Ion Concentration; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry
chemical_list: D011506:Proteins