The protein structure is not known for the majority of targets, therefore sets of ligands known to interact with the target can be explored in virtual site models generated using Quasi.
Quasi is De Novo’s technology for the generation of pharmacophores and pharmacophore-based virtual screening. It produces molecular overlays of target ligands by superimposing conformers on common pharmacophoric features. The resulting extended pharmacophores may be used to prioritise compounds for screening: Quasi can quickly rank large numbers of compounds by their (partial) fit to the pharmacophore. The pharmacophores may also be used as input for de novo design using SkelGen. SkelGen will design novel molecules to fit the shape of the superposed molecules and fulfil the pharmacophoric points, allowing generation of novel scaffolds.
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