| Re: non-toxic Build Evolutionary Library [message #1988 is a reply to message #1946] |
Wed, 23 August 2023 09:52   |
juliocoll
Messages: 33
Registered: January 2023
Location: Madrid SPAIN
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Dear Thomas
Thanks to Norwith B.
, a few days ago I detected a "prefer toxic risk" criteria added to the build evolutionary library: THANKS A LOT!!!
I am experimenting now with a coouple of models using simultaneous docking score, mol weight,logP, and presence or absence of toxic risk criteria with different thresholds and weights.
I will comment the results on due time to the forum
Cheers
Julio
Julio Coll
Profesor de Investigación. Emérito
Dpt.Biotecnología
CSIC-centro Nacional INIA, Madrid, SPAIN
Dr. Biologia Univ.Comp(UCM). Madrid, Spain
PHD. Biology Mass.Inst,Technol (MIT). Massachusetts, USA
orcid: 0000-0001-8496-3493
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