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insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design
http://gaudi.readthedocs.io
GNU Lesser General Public License v3.0
32 stars 14 forks source link

maybe interesting scoring function to support for docking #7

Open UnixJunkie opened 5 years ago

UnixJunkie commented 5 years ago

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

UnixJunkie commented 5 years ago

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

jaimergp commented 5 years ago

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 commented 4 years ago

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 commented 4 years ago

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: JeanDidier.Marechal@uab.es personal webpage: http://gent.uab.cat/jdidier insilichem webpage: http://www.inslichem.com

Le jeu. 27 août 2020 à 10:10, Francois Berenger notifications@github.com a écrit :

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

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