U.S. patents available from 1976 to present.
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Molecular hologram QSAR

Patent 5751605 Issued on May 12, 1998. Estimated Expiration Date: Icon_subject August 15, 2016. Estimated Expiration Date is calculated based on simple USPTO term provisions. It does not account for terminal disclaimers, term adjustments, failure to pay maintenance fees, or other factors which might affect the term of a patent.

Patent References

Comparative molecular field analysis (CoMFA) Patent #: 5025388
Issued on: 06/18/1991
Inventor: Cramer, III, et al.

Inventors

Application

No. 698040 filed on 08/15/1996

US Classes:

702/27Molecular structure or composition determination

Examiners

Primary: Ramirez, Ellis B.
Assistant: Kemper, M.

Attorney, Agent or Firm

International Class

G06F 019/00

Abstract

A new computer implemented method for discovering structure-activity relationships has been discovered which utilizes weighted 2D fingerprints in conjunction with the PLS statistical methodology. This method produces a robust QSAR technique that can be automated. In addition, the MOLECULAR HOLOGRAM QSAR technique generates high quality QSAR models that are in many cases as good as or better than models arising from use of more complex and time consuming techniques such as CoMFA or Apex-3D.

Other References

  • Matter et al. "Compound Libraries for Lead Discovery" Chimica Oggi--Chemistry Today v. 14 n. 6 pp. 9-15, (Jun. 1996)
  • Ormerod et al. "Further Comparative Studies of Fragment Weighting Schemes for Substructural Analysis" Quantitative Structure--Activity Relationships 9(4) pp.302-312, (1990
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