| Re: non-toxic Build Evolutionary Library [message #1995 is a reply to message #1994] |
Mon, 28 August 2023 12:25   |
juliocoll
Messages: 33
Registered: January 2023
Location: Madrid SPAIN
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PRELIMINARY REMARKS
- The toxicity risk added by Thomas to work during EL is a new important feature that allows ~2-fold increase in the number of molecules explored for best docking during 3 consecutive runs, taking only 6-24h per pair to complete with one appropriated high-RAM computer.
- The resulting children still required a macro filter at the end of the runs to fine tune the elimination of toxicities "surviving" the preferenced toxicity risk criteria
- Any further improvements in the toxicity risk will most probably be reflected on further yield improvements in non-toxic children
To best understand the EL selective process for fitnes, some questions still remain since it is unclear how weight calculations decide which raw children may be included into the fitting children list. For instance:
- Are the final toxicity risks altered by the rest of the criteria weights?.
- Do each of the weight criteria act independently?.
- Are toxicity, nasty functions and risks applied as filters to all molecules in the same cycle or
one by one after been generated?.
- Would a mathematical formulation help to clarify these possibilities?.
- Is there any room for further improvement?
Thanks Thomas for your patience!!
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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