Hello Sir, Just confirming PPI is Protein-Protein Interactions rather than Proton Pump Inhibitors?
Anyway, I knew someone who used UCSF Chimera a lot for that sort of thing. Hope this helps. Jon.C. Sent from ProtonMail mobile -------- Original Message -------- On 25 Jan 2021, 19:02, Sergei Strelkov wrote: > 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, K > > U > > Leuven O&N2, Campus Gasthuisberg, Herestraat 49 bus 822, 3000 Leuven, Belgium > Phone: +32 16 33 08 45, > > m > > obile: +32 486 29 41 32 Lab pages: > [http://pharm.kuleuven.be/Biocrystallography](http://pharm.kuleuven.be/anafar) > > --------------------------------------------------------------- > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&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/
