Ultra-fast Virtual Screening for Covalent Binders

LigandScout XT addresses the growing interest in targeted covalent inhibitors by offering robust capabilities to identify covalent binders targeting specific nucleophilic residues, such as cysteine, serine, or histidine. By incorporating special pharmacophore features alongside the precise chemical recognition of various compound warheads, the platform can efficiently and accurately screen ultra-large compound databases. This unique approach ensures that researchers can rapidly discover candidates that not only satisfy the non-covalent geometric requirements of the binding pocket but also position the appropriate electrophilic warhead optimally for covalent bond formation, streamlining the design of highly potent and prolonged-action therapeutics.

Contact us for an evaluation of LigandScout XT !