ICM PocketFinder might fit the bill (not free but academic license) eg in
https://pubmed.ncbi.nlm.nih.gov/20977231/ Best, BR From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of Sergei Strelkov Sent: Monday, January 25, 2021 11:02 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Characterising potential drug-binding pockets Dear everyone, In a drug discovery project where our aim is to interfere with some PPIs, we could obtain binding of drug-like fragments in several potentially interesting pockets on our target. We would like to make a projection on how promising these individual pockets are. One way of doing this is through the Sitemap program (Halgren, T. A. Identifying and characterizing binding sites and assessing druggability. J. Chem. Inf. Model 49, 377-389 (2009)). Are there other tools around to do this? In particular, we would like to have accurate numbers for the pocket volume, surface, no. of H-bond donors and acceptors, average hydrophobicity, etc etc. Thank you, Sergei Prof. Sergei V. Strelkov Laboratory for Biocrystallography Department of Pharmaceutical Sciences, KU Leuven O&N2, Campus Gasthuisberg, Herestraat 49 bus 822, 3000 Leuven, Belgium Phone: +32 16 33 08 45, mobile: +32 486 29 41 32 Lab pages: <http://pharm.kuleuven.be/anafar> http://pharm.kuleuven.be/Biocrystallography _____ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> &A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
