| 摘要 |
Using annotated structural descriptions and binding data for two, four or more input ligand molecules known to bind to a given protein target, a profile of the ligand molecules can be created by identifying patches of ligand molecules which have similar chemical and/or stereochemical descriptions, scored with the use of a weight dataset (e.g., substitution matrix). A database containing annotated molecular descriptions can be searched according to the profile to identify, for example, additional ligands that can bind to the protein target. Information such as the input ligands, the additional ligands, and literature related to these molecules, and modeling tools can be displayed in a user interface.
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