TY - JOUR
T1 - Molecular dynamics-driven drug discovery
T2 - leaping forward with confidence
AU - Ganesan, Aravindhan
AU - Coote, Michelle L.
AU - Barakat, Khaled
N1 - Publisher Copyright:
© 2016 Elsevier Ltd
PY - 2017/2/1
Y1 - 2017/2/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85008235343&partnerID=8YFLogxK
U2 - 10.1016/j.drudis.2016.11.001
DO - 10.1016/j.drudis.2016.11.001
M3 - Review article
SN - 1359-6446
VL - 22
SP - 249
EP - 269
JO - Drug Discovery Today
JF - Drug Discovery Today
IS - 2
ER -