![]() Logarithm of intrinsic aqueous solubility at physiological pH 7.4 in µM for ionized compounds. Logarithm of intrinsic aqueous solubility in µM for neutral compounds. Used to describe the relationship between lipophilicity and hydrophilicity of a neutral compound. Logarithm of n-octanol-water partition coefficient. Used to describe the relationship between lipophilicity and hydrophilicity of an ionized compound. Logarithm of n-octanol-water partition coefficient (also known as n-octanol-water partition ratio) at fixed physiological pH 7.4. Prediction of pIC 50 values for inhibition of human Ether-a-go-go Related Gene (hERG) potassium channels expressed in mammalian cells. 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. If Emacs reports an error that the symbol closed or - is unbound as a variable, it is probably because you are using HTTPS to download packages, but you shouldnt be. 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. Last but not least, the Chemical Space hunting grounds have been expanded with two updates of the popular billion-sized Chemical Spaces: REAL Space (by Enamine) now features 36 billion compounds, and the GalaXi by WuXi LabNetwork received its largest update so far resulting in 12 billion accessible make-on-demand compounds. This groundbreaking addition to the Chemical Space navigation utilizes the well-known ECFP4 fingerprint which is broadly used for comparison of molecular similarity.įurthermore, several augmentation to the Analyzer Mode found their way to this update. Within seconds, infiniSee 'Artemis' will pick up results related to your molecule of interest engined by the novel SpaceLight algorithm. Now you are able to screen the vast combinatorial Chemical Spaces for close analogs of a query compound based on molecular fingerprint similarity. The Chemical Space exploration enters a new level with the introduction of a novel mode, the 'Analog Hunter'. Time to experience the thrill of the hunt with the newest version of infiniSee 5 - Artemis!
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