BioSolvetIT infiniSee 5.1.0 instal the new for mac

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. Important note: In order to run the Analog Hunter infiniSee requires the latest versions of the Chemical Spaces (as of March 8 th).įor older versions and an elaborate changelog please visit here. The colorful depiction helps users to understand the fingerprint alignment of the building block substructures to the query molecule to spot areas of high similarity and differences. Running the SpaceLight algorithm, Analog Hunter retrieves close analogs to a query compound from Chemical Spaces based on Tanimoto molecular fingerprint similarity. A powerful tool to spot frequent and unique patterns to enrich the chemical diversity for subsequent purposes.įurthermore, visual highlighting is introduced to the Analog Hunter. Version 5.1 introduces the well-know Bemis-Murcko scaffold and skeleton clustering to the Analyzer Mode which augments the compound selection and prioritization process: Given a set of molecules, infiniSee calculates prominent molecular motifs which can be used to group compounds into subsets. Time to experience the thrill of the hunt with infiniSee 5 - Artemis!

BioSolvetIT infiniSee 5.1.0 instal the new for mac