Rachman, Moira M., Barril, Xavier and Hubbard, Roderick E. orcid.org/0000-0002-8233-7461 (2018) Predicting how drug molecules bind to their protein targets. Current Opinion in Pharmacology. pp. 34-39. ISSN 1471-4892
Abstract
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 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. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number EUROPEAN COMMISSION 675899 |
Depositing User: | Pure (York) |
Date Deposited: | 09 Aug 2018 13:30 |
Last Modified: | 10 Jan 2025 00:06 |
Published Version: | https://doi.org/10.1016/j.coph.2018.07.001 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1016/j.coph.2018.07.001 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:134423 |
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Description: Predicting how drug molecules bind to their protein targets
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