Cheminformatics tools for drug discovery and computer aided drug design

Drug discovery as well as material design projects demand the in silico analysis of large datasets of compounds with their corresponding properties/activities, as well as the retrieval and virtual screening of more structures in an effort to identify new potent hits. This is a demanding procedure for which various tools must be combined with different input and output formats. To automate the data analysis required we have developed the necessary tools to facilitate a variety of important tasks to construct workflows that will simplify the handling, processing and modeling of cheminformatics data and will provide time and cost efficient solutions, reproducible and easier to maintain. We will present the application of these state of the art cheminformatics tools for the development of an in silico drug discovery pipeline for the identification and virtual screening of small-molecule Protein-Protein Interaction (PPI) compounds that act as dual inhibitors of TNF and RANKL through the trimerization interface. Furthermore, we will present the lead identification and optimization of novel antiviral inhibitors as well as the novelty, patent and commercial availability search with the aid of our cheminformatics and data mining platform.

Speaker: Antreas Afantitis PhD, MBA
Managing Director, NovaMechanics Ltd
Time: Wednesday, 4 October 2017, 13:00