Predicting how drug molecules bind to their protein targets

TY - JOUR

T1 - Predicting how drug molecules bind to their protein targets

AU - Rachman, Moira M.

AU - Barril, Xavier

AU - Hubbard, Roderick E.

N1 - © 2018 Published by Elsevier Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy.

PY - 2018/10/1

Y1 - 2018/10/1

N2 - There have been substantial advances in the application of molecular modelling and simulation to drug discovery in recent years, as massive increases in computer power are coupled with continued development in the underlying methods and understanding of how to apply them. Here, we survey recent advances in one particular area — predicting how a known ligand binds to a particular protein. We focus on the four contributing classes of calculation: predicting where a binding site is on a protein; characterizing where chemical functional groups will bind to that site; molecular docking to generate a binding mode for a ligand and dynamics simulations to refine that pose and allow for protein conformation change. Examples of successful application are provided for each class.

AB - There have been substantial advances in the application of molecular modelling and simulation to drug discovery in recent years, as massive increases in computer power are coupled with continued development in the underlying methods and understanding of how to apply them. Here, we survey recent advances in one particular area — predicting how a known ligand binds to a particular protein. We focus on the four contributing classes of calculation: predicting where a binding site is on a protein; characterizing where chemical functional groups will bind to that site; molecular docking to generate a binding mode for a ligand and dynamics simulations to refine that pose and allow for protein conformation change. Examples of successful application are provided for each class.

UR - http://www.scopus.com/inward/record.url?scp=85050128127&partnerID=8YFLogxK

U2 - 10.1016/j.coph.2018.07.001

DO - 10.1016/j.coph.2018.07.001

M3 - Review article

AN - SCOPUS:85050128127

SN - 1471-4892

VL - 42

SP - 34

EP - 39

JO - Current Opinion in Pharmacology

JF - Current Opinion in Pharmacology

ER -