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A method to detect common features necessary for biological activity: Application of ANALOGS for aldose reductase inhibitors

Authors
Journal
Tetrahedron Computer Methodology
0898-5529
Publisher
Elsevier
Publication Date
Volume
3
Issue
1
Identifiers
DOI: 10.1016/0898-5529(90)90116-p
Keywords
  • Molecule Design
  • Pharmacophore Perception
  • 3D Common Substructure
  • Triangle Constraints
Disciplines
  • Chemistry
  • Computer Science
  • Design

Abstract

Abstract A computer system for rational molecular design is described. The system, named as ANALOGS, provides the triangular elements consisting of functional atoms for the comparison of a number of stereochemically different compounds. Application of the system for aldose reductase inhibitors is described. The results obtained give some interesting information on the inhibitor-binding site of aldose reductase and on the structural features of the inhibitors.

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