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Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.
J Chem Inf Model. 2022 Jan 24;62(2):284-294. doi: 10.1021/acs.jcim.1c00823. Epub 2022 Jan 12.
J Chem Inf Model. 2022.
PMID: 35020376
Free PMC article.
Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.
Curran PR, Radoux CJ, Smilova MD, Sykes RA, Higueruelo AP, Bradley AR, Marsden BD, Spring DR, Blundell TL, Leach AR, Pitt WR, Cole JC.
Curran PR, et al.
J Chem Inf Model. 2020 Apr 27;60(4):1911-1916. doi: 10.1021/acs.jcim.9b00996. Epub 2020 Apr 2.
J Chem Inf Model. 2020.
PMID: 32207937
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