Computer Molecular Design.

   Computer molecular design is a theoretical basis of the studies, performed into IPhAC. The first Russian laboratory of computer molecular design was opened in IPhAC at 1979. The work is performed with tight collaboration with Group of Computer Molecular Design (CMD), Organic Chemistry Chair, Moscow Lomonosov University.

• creation of novel in principle computer programs for the search and selction of effective physiologically active compounds (PhAC);
• QSAR (Quantitative Structural-Activity Relationship) for the wide variety of PhAC.

• development of novel methods and algorithms in QSAR;
• creation of novel branch of mathematical chemistry - "inverse QSAR";
• creation of novel descriptors;
• novel computer programs:
  1. At IPhAC : CLARAS, MOLTRA (MOLecular Transform Analysis), HYBOT (HYdrogen Bond Thermodynamics);
  2. At CM and IPhAC: EMMA (QSAR), GOLD, GEN and SMOG (structural generators), NASA (neural network), MFTA (Molecular Field Topology Analysis - QSAR type program).
• molecular modeling of glutamate ionotropic (NMDA) and metabotropic receptors and docking of ligands;