Structural generators, structural design

Main co-workers:

Dr. S. S. Tratch, Dr. V. A. Palyulin, Dr. I. I. Baskin, Dr. M. S. Molchanova, Dr. A. Yu. Zotov, Dr. E. V. Babaev, Dr. D. E. Lushnikov, Dr. V. V. Shcherbukhin.


  1. Molchanova M. S., Shcherbukhin V. V., Zefirov N. S., Computer generation of molecular structures by SMOG program. Journal of Chemical Information and Computer Science, 1996, 36, (4), 888-899.
  2. Zefirov N. S., Baskin I. I., Palyulin V. A., SYMBEQ program and its application in computer-assisted reaction design. Journal of Chemical Information and Computer Science, 1994, 34, (4), 994-999.
  3. Gordeeva E. V., Lushnikov D. E., Zefirov N. S., COMPASS program - an original semi-empirical approach to computer-assisted synthesis. Tetrahedron, 1992, 48, (18), 3789-3804.
  4. Zotov A. Yu., Palyulin V. A., Zefirov N. S., RICON - the computer program for the quantitative investigations of cyclic organic molecule conformations. Journal of Chemical Information and Computer Science, 1997, 37, (4), 766-773.
  5. Zefirov N. S., Gordeeva E. V., Approaching problems of molecular design with the aid of the computer. Application of the FLAMINGOES program system to selected synthetic problems. Journal of Organic Chemistry, 1988, 53, (3), 527-532.
  6. Trepalin S. V., Yarkov A. V., Dolmatova L. M., Zefirov N. S., Finch S. A. E., WinDat: an NMR database compilation tool, user interface, and spectrum libraries for personal computers. Journal of Chemical Information and Computer Science, 1995, 35, (3), 405-412.
  7. Babaev E. V., Lushnikov D. E., Zefirov N. S., Novel graph-theoretical approach to ring-transformation reactions: hierarchical classification and computer design of heterocycloc rearrangements (GRECH program). Journal of the American Chemical Society, 1993, 115, (6), 2416-2427.
  8. Tratch S. S., Lomova O. A., Sukhachev D. V., Palyulin V. A., Zefirov N. S., Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations (GOLD program). Journal of Chemical Information and Computer Science, 1992, 32, (2), 130-139.
  9. Zefirov N. S., Approach to systematization and design of organic reactions. Account of Chemical Research, 1987, 20, 237-243.

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