MedChemesis can be accessed in the Inspirator Mode to sample the proximal chemical space around a compound for promising modifications (e.g., bioisosteric replacement of a carboxylic acid for a tetrazole group, introduction of a halogen or methyl group to increase potency, or replacement of a carbon for a nitrogen atom inside an aromatic ring system). The novel ideation engine is called ‘MedChemesis’: a ligand mutation tool to create a series of close analogs to a query compound based on common medicinal chemistry reactions. Version 13 was developed to be used as a powerful but user-friendly tool for the generation of goal-oriented results - with a single click! Enamine: 81k compounds(requires downsizing prior to SeeSAR usage)Įnter the next stage of modern and sophisticated drug discovery with SeeSAR ‘Midas’.Chemspace: 200k compounds(requires downsizing prior to SeeSAR usage).Cysteine-targeting Teaser Set: 10k compounds.You can use this to test and playfully explore the covalent docking feature of SeeSAR together with the Covalent Docking Guide (PDF) 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. In a collaborative effort, we have translated several compound supplier libraries into a convenient, ready-to-dock SeeSAR format. 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. A covalent binding mode may have many advantages - including improved selectivity and prolonged pharmacological duration.
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