WWW.CHEMOSOPHIA.COM ON-LINE COMPUTATIONAL SERVICES FOR IN SILICO DRUG DESIGN AND SCREENING

Maria Grishina

Laboratory of Computational Modelling of Drugs South Ural State University, Chelyabinsk, Russia

Abstract

www.ChemoSophia.com web page was designed for various on-line computational services for in silico drug discovery, design, virtual screening and data mining procedures. The services are based on the software packages such as MERA elastic model, AlteQ quantum approach, multi-conformational MultiGen algorithm, different algorithms of molecular modelling, 3D/4D QSAR molecular exterior-based algorithms (BiS, Cinderella’s Shoe), 3D/4D QSAR molecular interior-based algorithms (ConGO, CoMIn), high-quality molecular restricted docking (ReDock) and subsequent analysis of receptor-ligand complexes (CoCon) all of which are authored by Dr. Maria Grishina and Dr. Vladimir Potemkin. A researcher can perform ONLINE automatic computations of bioactivities (46 types), probabilities of metabolism at different isoforms of P450 cytochrome, high-quality (HI-QU) descriptors, physical-chemical properties (logP, thermodynamics, water solubility, melting and boiling points, critical parameters (volume, density, pressure, temperature), virial coefficients, density, etc.), ecotoxicities, thermodynamics and electron properties which are available for molecular databases. One more very important feature of the ChemoSophia services is a choose the tools for geometry optimization of structures, including conformational analysis which is very important in drug discovery and design. Geometry optimization combined with multi-conformational search gives 4D representation of a molecule, i.e. as a set of conformers each characterized by three Cartesian coordinates and by the fourth coordinate evaluating the probability of presence of each conformer in the compound. Besides, a set of manual services (able to be performed by ChemoSophia Support Team) including 3D/4D QSAR model construction for further prognosis of bioactivities, design of new drug candidates, docking to uploaded receptor are available. Additionally, the predictive computational methodologies for dietary recommendations, for optimization of synthesis pathways, reaction conditions, high quality virtual design of new materials, drugs, cosmetic components, physicochemical property prognosis for client's database of chemicals can be ordered to the ChemoSophia support team.

ACKNOWLEDGEMENTS

South Ural State University is grateful for financial support of the Ministry of Education and Science of the Russian Federation (grants No 4.7279.2017/?? and No 4.8298.2017/BP). The work was supported by Act 211 Government of the Russian Federation, contract ? 02.A03.21.0011.