EKDavies

I dont know how best to share representative results of docking such large libraries. Normally I would analyse them by residue interactions: testing can then reveal if some interactions are associated with inhibition more than others… Is there a rational, quasi automated and objective approach for selecting molecules for testing? I’d prefer to upload molecules that meet pre-requisites! (Obviously for covalent molecules this can be done by warhead but I have some large libraries yet to be uploaded which have the same warhead but a range of other interactions).