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. Affinity prediction of the compound to bind at the enzyme involved in several metabolic drug pathways.Ĭytochrome P450 CYP2D6 classification.
![vector magic 1.5 product key vector magic 1.5 product key](https://venturebeat.com/wp-content/uploads/2019/10/adobeaero.jpg)
With this you can easily tailor your filters for particular compound features andįurthermore, SeeSAR supports the Optribrium expansion to predict a variety of important ADME parameters for further compound assessment: ADME parameterĬytochrome 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. SeeSAR 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. Enamine: 81k compounds(requires downsizing prior to SeeSAR usage).Chemspace: 200k compounds(requires downsizing prior to SeeSAR usage).Cysteine-targeting Teaser Set: 10k compounds.
![vector magic 1.5 product key vector magic 1.5 product key](https://thumbs.dreamstime.com/z/magic-medieval-key-d-illustration-rendered-120060370.jpg)
You can use this to test and playfully explore the covalent docking feature of SeeSAR together with the Covalent Docking Guide on your own.įor support in setting up your library or virtual screening please do not hesitate to contact us. Any library can be filtered by target residue, warhead, MW, and much more. We offer a "Teaser Set" of 10k randomly selected compounds with warheads targeting CYS residues. Important note: Due to the current limitation of 50,000 entries in SeeSAR tables, we recommend a pre-filtering of the big libraries (e.g. Thus, over 30 warheads can be covalently docked at your target of interest and assessed for their binding mode.
![vector magic 1.5 product key vector magic 1.5 product key](https://supselfie306.weebly.com/uploads/1/2/4/8/124818925/280414643.jpg)
With the recent introduction of covalent docking into SeeSAR, you now have everything at hand to explore and discover covalent binders at any suitable residue in your binding site.In a collaborative effort, we have translated several compound supplier libraries into a convenient, ready-to-dock SeeSAR format. A covalent binding mode may have many advantages - including improved selectivity and prolonged pharmacological duration.