In this scenario, I want to upload diphenhydramine into this software, and this software/website should state the SAR as follows Two aryl groups, connecting atom, spacer, and tertiary amine. So any website or software like that ? That once I upload the structure, it gives me the essential functional groups required for activity.
Serdar Durdagi
kind of E-Pharmacophore modeling (structure-based pharmacophore modeling)
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Mostafa Elsersy
Dr.Serdar, may you shed more light into this ? Will this identify pharmacophore within any structure ? Like as mentioned above with regard to diphenhydramine ?
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Serdar Durdagi
You can generate e-Pharmacophores from the co-crystal or docked pose of a known ligand in the target receptor
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Sk. Abdul Amin
I think R group analysis or KPLS of Schrödinger are helpful for this purpose.
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