Consensus configurational bias Monte Carlo method and system for pharmacophore structure determination
US6341256B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Mar 31, 1995 |
| Grant date | Jan 22, 2002 |
| Priority date | — |
| Expiry date | Mar 31, 2015 |
Classification
- Technology area (CPC Y)Emerging Cross-Sectional Technologies
- CPC primaryY10T436/24
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
In a specific embodiment, this invention includes a method for determining an accurate, consensus pharmacophore structure shared by compounds that bind selectively to a target molecule. Optionally, the method begins with screening a diversity library against the target molecule of interest to pick the selectively binding members. Next the structure of the selected members is examined and a candidate pharmacophore responsible for the binding to the target molecule is determined. Next, preferably by REDOR nuclear magnetic resonance, several highly accurate interatomic distances are determined in certain of the selected members which are related to the candidate pharmacophore. A highly accurate consensus, configurational bias, Monte Carlo method determination of the structure of the candidate pharmacophore is made using the structure of the selected members and incorporating as constraints the shared candidate pharmacophore and the several measured distances. This determination is adapted to efficiently examine only relatively low energy configurations while respecting any structural constraints present in the organic diversity library. If the diversity library contains short peptides…
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.