Acellera services

Hit identification is the last step in the early stages of drug discovery. Our docking and virtual screening protocol, which takes protein flexibility and waters into account, can boost the enrichment and increase your chances of finding a hit compound.

This protocol simulates the target of interest (GPCR, kinase, ion channel, etc.) in a solution of water and a co-solvent, like benzene or any other fragment-like molecule. During the simulation, the co-solvent molecules interact with the surface of the protein, revealing binding hotspots. These hotspots have been proven to correlate very well with actual pockets. Furthermore, binding modes for the probes can be extracted, which can prove very valuable, as the binding mode of bigger, drug-like molecules could mirror that of the probe.
We can run multiple different fragments in parallel to conduct a virtual screening campaign.

Folded proteins change their conformation in varying degrees, ranging from simple pocket breathing to large rearrangements of entire domains, like the spike protein of some viruses. While crystal structures can help enormously understanding your target, they only offer a static picture, a small well of the conformational landscape of your target.

There are many great and fast docking software solutions to predict the binding mode of a ligand to its target. However, in some scenarios, like those where water molecules or protein flexibility play a key role, docking software can fail to predict reasonable poses.