A query on the structure-activity studies. Could you suggest me ideas/concept/tools to do the modification of functional groups of molecule of interest for drug target of interest, or ma be based on synthetic feasibility or with improved PK/PD properties.
Rajnikant Namdeo
Cavity residue properties quantification and pharmacophore generation is a possible solution of this. Use POCKET module of Ligbuilder V1.2 or CAVITY of Ligbuilder V 2.0. Ligbuilder have automated protocols to build maximized PK/PD molecules but it totally relies on the library or training set at the back end. Also you can start manual inspection of the binding pocket of target and approximate the legitimate functional groups.
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