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Predicting how drug molecules bind to their protein targets

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Publication details

JournalCurrent Opinion in Pharmacology
DateAccepted/In press - 1 Jul 2018
DatePublished (current) - 1 Oct 2018
Number of pages6
Pages (from-to)34-39
Original languageEnglish


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.

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© 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.


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