Journal of Pharmacovigilance

Practical solutions for key problems of structural pharmacoinformatics: Hydration structure of the drug-target interface and blind docking

Conference Series LLC Joint International Event on 7^th Pharmacovigilance & Pharmaceutical Industry

August 22-24, 2016 Vienna, Austria

Csaba Hetenyi

MTA-ELTE Molecular Biophysics Research Group, Hungary

Posters & Accepted Abstracts: J Pharmacovigil

Abstract:

The lecture will present innovative approaches for the solution of complicated structural biochemical problems of drug design. In the first part of the lecture, determination of hydration structure of drug-target interfaces will be discussed. Hydration structure has a fundamental role in bimolecular interactions, and its precise knowledge is essential for drug design. Experimental determination of water positions has numerous limitations such as crystallographic artefacts, assignation problems, etc. Although various computational methods have been published in this field, the prediction of hydration structure of biomolecules and their complexes remains a great challenge. Our presentation features the concept and new applications of MobyWat, a program for calculation of hydration structures of molecular surfaces and interfaces using molecular dynamics trajectories. Determination of binding sites of drug candidates on the entire surface of the target is also a challenging task especially while considering allosteric or multiple binding sites. In the second part of the lecture, we will discuss how blind docking techniques answer this challenge. Applications of fast computational docking and molecular dynamics-based methods will be featured, as well. Calculation of changes of the hydration structure during docking of drugs to targets will be also discussed.

Biography :

Email: csabahete@yahoo.com