Cheminformatics and drug discovery 2013 - present time

Growing number of experimental and theoretical method provides us a lot of data but we need a knowledge. Methods of informatics and machine learning in chemistry helps us transform unmeaningful numbers to valuable inferences.

Among broad range of cheminformatics tasks we are focusing on the:

• development of the chemical information systems
• optimization of the pharmacophore-based workflows for the virtual screening
• virtual screening of the chemical databases for the lead identification in drug discovery

Anion-radical salts as a functional materials 2002 - 2012

Developement and characterization of a new semiconducting and magnetic materials in order to use them in advanced devices.

Main classes of compounds of interest includes anion- and cation-radical salts (primarily ARS of tetracynoquinodimethane), and transition-metal complexes with charge-transfer ligands.

Many characterization methods are used in conjunction with the electronic structure calculations (DFT, post-HF methods) for describing of the electronic and magnetic effects in synthesized compounds.

Scopus id - 14623445600