Molecular hologram QSAR

Details Molecular hologram QSAR Molecular hologram QSAR

1996-08-15

1998-05-12

Ramirez, Ellis B.

Boots, shoes, and leggings

364578, G06F 1900

Patent

active

057516057

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.

REFERENCES:
patent: 5025388 (1991-06-01), Cramer, III et al.
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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