Simply provide the ligand (in smile format) and target protein, docking is as easy as “one click” as demonstrated in the movie. Typical ligand preparation and target grid definition, hydration and other parameters setting steps are no longer needed, because the traditional force field based energy equations based method was abandoned in our approach. Instead, a dynamic deep neural network framework performs the docking task with unprecedented accuracy and speed. All movies were shown in real time ! Average running time for drug docking case using “dock all” mode scanning for all potential binding pockets of target protein on a standard laptop is within 1 minute.
Movie Quick Links:
Ubiquitin E3 ligase targeting drug – revlimid
Migraine target: CGRP
GPCR: S1P1 receptor
Conformational errors of deposited high resolution crystal structure of chemical compound identified by Accutar docking platform
Docking a ligand from a SMILES input
Ensemble docking of Palbociclib using all similar structures starting from apo CDK structure
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Conformational errors of deposited high resolution crystal structure of chemical compound identified by Accutar docking platform.