BioSolvetIT infiniSee 5.1.0 download2/24/2024 Compounds are predicted to be in one of four categories: ‘low’ for compounds with a pK i7.Ĭlassification of compounds into ‘+’-category if log(:)≥-0.5 and ‘-’category if log(:)90% bound. Affinity prediction of the compound to bind at the enzyme involved in several metabolic drug pathways.Ĭytochrome P450 CYP2D6 classification. With this you can easily tailor your filters for particular compound features andįurthermore, infiniSee supports the Optribrium expansion to predict a variety of important ADME parameters for further compound assessment:Ĭytochrome P450 CYP2C9 pK i prediction. You can also calculcate and filter for following numbers: odd torsions, heavy atoms, (aromatic) rings, aromatic atoms, nitrogen and oxygen atoms, halogens, stereo centers, stereo bonds, and rotatble bonds. InfiniSee can calculate and predict following parameters of a molecule that can be further used for filtering steps and compound assessment: HYDE-based (Lipophilic) ligand efficacy (LE/LLE), molecular weight, logP, total polar surface area (TPSA) of a compound, H-bonds, H-bond acceptors and donators, heavy atoms, aromatic rings, maximum ring size, total charge, and presence of covalent warheads.
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