Inverse problem in QSPR / QSAR studies
(Generation of structures with a given value of property)

QSAR equation: P = f (descriptor(s) of molecular structure)


P1 to 2 = f (from D1 to D2) Arrow property P2 to P3 Arrow
 Arrow structures to fit D2 to D3 interval of descriptor

Main co-workers:

Dr. M. I. Skvortsova, Dr. V. A. Palyulin, Dr. I. I. Baskin.


  1. Skvortsova M. I., Baskin I. I., Slovokhotova O. I., Palyulin V. A., Zefirov N. S., Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices). Journal of Chemical Information and Computer Science, 1993, 33, (4), 630-634.
  2. Gordeeva E. V., Molchanova M. S., Zefirov N. S., General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR. Tetrahedron Computer Methodology, 1990, 3, (6B), 389-415.

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