Agricultural University of Athens
The Agricultural University of Athens (AUA) with its participation in Subproject 14 “Computational study of bioactive molecules and modeling of protein target complexes” aims to provide high quality basic and applied research in life sciences and the utilization of scientific results in in silico study and utilization of natural products. (mainly from Greek nature, in the food, medicine and cosmetics industry).
Particularly focused: on the provision of computer services for finding and correlating natural products and derivatives of these chemical compounds for the interaction, regulation and inhibition of molecular mechanisms in physiological and pathological conditions, the environment and biotechnology, structural and computational biology and genetics.
To this end, an interactive database of natural products and molecules was created with proven antimicrobial, anticancer, antioxidant, and general pharmacological action and with the possibility of correlating active substance, product, biological action and biological target.
Services
Super-Computer
Equipment
For the purposes of developing the processing center for the bio-accounting analysis and provision of internet services, the host super-computer has been installed in a specially designed space. The server supercomputer architecture is based on multitask operations protocols.
Characteristics
- The server consists of 24 interconnected 16-core Intel Xeon 2.8GHz PCs with 32GB of internal memory each to manage search and programming tasks and databases.
Software
The following software and programming languages have been installed for the purpose of serving users in person and online:
- Windows 10 Windows Server 2016 S2
- Ubuntu 14.04 LTS
- Ubuntu 16.04 LTS
- Ubuntu 18.04 LTS
- XAMPP
- PHP Programing Language
- Java Script Programming Language
- HTML5 – Web Programming Language
- Python
- MySQL Programing Language
- MariaDB Programming Language
- MATLAB
Applications
The following computer applications have been installed for the purposes of the project:
- Molecular Operating Environment (MOE)
- LigandScout
- JalView
- Bambe-V2.01beta
- Pymol ™ v.2.0.6
- MolView
- Visual Studio 2015
- WinCoot v.0.8.9.2 • Phenix v.1.19.1
- Chimera v.1.15
- Shelxle v.1215
- Olex2 v.1.3.0
- Mercury-2020.3.0
- Tanimoto
Hippocrates Database
The website of the sub-project was created at the address http://www.openscreen.aua.gr/. The portal cooperates with the specialized database of chemical compounds through advanced internet protocols and password encryption system. In the final stage of the development of the web portal, intelligent algorithms were applied for the display of data in the various fields where a large volume of information had been gathered, as well as for its parallel use by different users in separate terminals.
Finally, a specialized protocol was developed that includes various parameters for the continuous updating and development of both the web portal and the application database.
Application
From this website, authorized users can go and use the Hippocrates database
The Team
Elias Iliopoulos
Trias Thiraiou
Costas Bethanis
Athena Andreou
Elias Christoforidis
Dimitrios Vlachakis
Louis Papageorgiou
Where to find us
Location : Athens Agricultural University, Iera Odos 75, 11855 Athens
Telephone : +30 210 529 4375, 210 529 4223
Email : aandre@aua.gr, eliop@aua.gr
Visit website