maybe interesting scoring function to support for docking

[UnixJunkie]

paper: https://www.ncbi.nlm.nih.gov/pubmed/21863864
software: http://pc1664.pharmazie.uni-marburg.de/drugscore/dsx_download.php

[UnixJunkie]

Maybe this one also:
paper: https://www.nature.com/articles/srep46710
software: https://github.com/oddt/rfscorevs

[jaimergp]

DSX was the first one we implemented, actually! See: https://github.com/insilichem/gaudi/blob/master/gaudi/objectives/dsx.py

I'll have a look on the second as well.

Thanks!

[UnixJunkie]

RF-score by Pedro Balester is also interesting
http://chemistry.st-andrews.ac.uk/staff/jbom/group/RF-Score.html
I think it is open-source also

[JeanDidier]

That is something interesting to test. Thank you! ***************************** Prof. Dr. Jean-Didier Maréchal Associate Professor Insilichem Departament de Química Universitat Autònoma de Barcelona Edifici C.n. 08193 Cerdanyola (Barcelona) Tel: +34.935814936 e-mail: [email protected] personal webpage: http://gent.uab.cat/jdidier insilichem webpage: http://www.inslichem.com Le jeu. 27 août 2020 à 10:10, Francois Berenger <[email protected]> a écrit :

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RF-score by Pedro Balester is also interesting http://chemistry.st-andrews.ac.uk/staff/jbom/group/RF-Score.html I think it is open-source also — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#7 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AD7SHKCZ62WO5WO6RZBBEZTSCYIIVANCNFSM4GDMET6Q> .