Know of any online method for predictions of drug-like ligands for a protein site?

12 December 2023 1 8K Report

Do you know of any online resource to computationally screen a patch in a protein structure for drug-like ligands?

You can dock any molecule to a protein using CB-Dock 2 web server: https://cadd.labshare.cn/cb-dock2/php/index.php

anything even glucose and ethanol can be docked into a protein structure’s pockets. Just because it looks like it fits perfectly with no steric clashes doesn’t mean it actually binds to the protein or is a catalytic substrate or even an inhibitor in vitro.

This might be what you are looking for actually:

http://chemyang.ccnu.edu.cn/ccb/server/ACFIS2/#/home/index

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