2 services found
Acellera Services
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AceDock - Virtual Screening And Docking 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 ...
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CrypticScout - Mixed Solvent Molecular Dynamics For Drug Discovery
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 ...