Method of modeling complex formation between a query ligan and a target molecule
US7826979B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Feb 17, 2004 |
| Grant date | Nov 2, 2010 |
| Priority date | — |
| Expiry date | Jan 29, 2027 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B15/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Computer-based methods for modeling complex formation between a query ligand and a target macromolecule are described herein. The methods can include, for example, providing a structural model of a query ligand and a structural model of a target macromolecule; identifying a substructure of the query ligand; identifying comparison ligands in a set of 3-D structural models that each share an identical substructure with the query ligand, wherein each 3-D structural model comprises a comparison ligand and a comparison macromolecule, and wherein the comparison macromolecule has structural features homologous to the target macromolecule; mapping spatial relationships between the substructure atoms of the query ligand and the comparison ligand such that corresponding atoms are identified; assigning atomic coordinates to the corresponding atoms of the query ligand; and generating one or more output models, each model comprising a 3-D structural model of the query ligand substructure and the target macromolecule. Related articles and apparatuses are also described.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.