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Criteria for Evolutionary Library [message #2392]

Fri, 07 March 2025 15:30

evehom
Messages: 12
Registered: May 2015
Location: Stockholm, Sweden

Junior Member

Hi,

I think the evolutionary library generation in combination with docking is a great tool. However, the list of criteria for driving the score seems to be fixed. Would it be possible to add:

non-hydrogen atom count
nasty functions
PAINS patterns

Many thanks/Evert

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