Ultra-large Virtual Screening

To meet the demands of modern drug discovery where searchable chemical space is expanding exponentially, Inte:Ligand introduces LigandScout XT, our next-generation computational solution explicitly engineered for ultra-large, gigascale virtual screening.

Building upon the renowned precision of the standard LigandScout platform, the XT version empowers researchers to confidently screen databases containing billions of multi-conformational compounds without compromising the high-fidelity 3D structural alignment that is the hallmark of Inte:Ligand's technology. By leveraging highly scalable architecture and advanced algorithmic optimizations, the software rapidly processes massive datasets using complex, multi-feature pharmacophore queries. This immense processing power allows scientists to deploy sophisticated in silico workflows — such as aggregating feature information from dozens of experimental fragment poses into joint pharmacophore queries — to reliably mine ultra-large libraries for highly potent, micromolar hits starting e.g. from simple millimolar fragments.

Furthermore, LigandScout XT elevates gigascale screening by integrating cutting-edge enhancements like dynamic water mapping, enabling researchers to accurately account for crucial solvent effects and hydration networks within the binding pocket during massive database searches. By successfully bridging the gap between unprecedented computational speed and meticulous geometric accuracy, LigandScout XT transforms ultra-large chemical libraries from an overwhelming data challenge into an accessible, highly actionable resource, significantly accelerating hit identification and reducing the time required to discover excellent starting point for novel therapeutic agents.

Contact us for an evaluation of LigandScout XT !