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Home Biotechnologies Hierarchic Qsar Technology For Effective Molecular Design Of Perspective Antivirals

Hierarchic Qsar Technology For Effective Molecular Design Of Perspective Antivirals


Hierarchical QSAR technology (HT) is destined for optimizing process of new drug design. HT allows us to solve the QSAR task not ab ovo, but with the use of information received from a previous stage by mean of the system of improved solutions.

The unique and principle feature of the HT consists in multiple-aspects hierarchical strategy that related to (Fig 1-2):

  • models of molecular structure description (1D > 2D > 3D > 4D);
  • models of atoms description in molecular sim-plexes (descriptor > physical-chemical > field);
  • structural descriptors (local > integral);
  • scales of activity estimation (binary > nominal > ordinal > continual);
  • mathematical methods of analysis the structure-activity relationship (pattern recognition > rank correlation > multivariate regression > PLS);
  • final aims of QSAR research (prediction > inter-pretation > structure optimization > molecular design).

The set of the different QSAR models that are supplementing each other is the result of application of HT. These models all together, in complex, solve the problems of virtual screening, evaluation of structural factors influence on activity, modification of known molecular structures and design of new high-performance potential antiviral agents. The Developed HT has been realized as a complex of Software tools.

Innovative Aspect and Main Advantages

  • Simplex representation of molecular structure, that is providing universality, diversity and flexibility of description of compounds related to dif-ferent structural types.
  • HT that depending on the concrete aims of research allows to construct the optimal strategy of QSAR models generation, avoiding at the same time the superfluous complication that doesn't results in the adequacy increase.
  • HT does not have the restrictions of such well-known and widely used approaches as CoMFA (Comparative Molecular Field Analysis), CoM-SIA, and HASL, usage of the lasts is limited in the structurally homogeneous set of molecules and only one conformer.
  • HT has not the HQSAR lacks that are related to the ambiguity of descriptors system formation.
  • On the every stage of HT usage we can deter-mine the molecular structure features that are important for the studied activity, and exclude the rest. It shows unambiguously the limits of expedient QSAR models complication and allows not to waste superfluous resources for needless calculations.

The efficiency of the HT can be shown on the example of compounds that possessing antiviral activity. If in an initial (training) set there were only 12% of active com-pounds, after application of the HT 75% of new de-signed compounds turned out an perspective antiviral agents (see for (example Patent of Ukraine №61292A priority of 20.12.2002).

Areas of Application

The developed HT provide for solving all the problems dealing with the virtual screening, optimization of molecular structure, prediction and designing of new highly active compounds with a complex of useful properties, that can be used in medicine, pharmacology, rural economy, etc.

Fig. 1 Hierarchical similarity estimation.

Fig. 2 Hierarchical system of molecular structure representation.

Stage of Development

Tested, available for demonstration, field testing was carried out

Contact Details

Physical-Chemical Institute, National Academy of Sciences of Ukraine, Laboratory of theoretical chemistry
Contact person: KUZ’MIN Victor Evgenievich, Doctor of chemical sciences, Head of Laboratory
Address: 86, Lustdorfskaja doroga, Odessa, 65080, Ukraine,
Telephone: (38 048) 2665155
Fax +38 048 2665127
Email: This e-mail address is being protected from spambots. You need JavaScript enabled to view it

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