Διάλεξη τμ. Χημείας για το ακαδ. έτος 2017-2018

Η Επιτροπή Διαλέξεων του Τμήματος Χημείας του Πανεπιστημίου Αθηνών σας 
αναγγέλλει την έναρξη των διαλέξεων του Τμήματος για το ακαδημαϊκό έτος 
2017-2018 και σας ενημερώνει ότι την Τετάρτη 4 Οκτωβρίου 2017 στις 13:00 
θα πραγματοποιηθεί διάλεξη στην Αίθουσα Α2.

Ομιλητής: Ανδρέας Αφαντίτης, PhD, MBA, Managing Director, NovaMechanics Ltd

θέμα: Cheminformatics tools for drug discovery and computer aided drug 
design


Περίληψη ομιλίας

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.