SILICOS - Research towards an in silico drug discovery platform (Virtual Screening Factory) based on Spectrophore™ technology
From 01-08-2005 to 31-07-2007
Description
This project research is done in the field of innovative computer algorithms for the development of an in silico drug discovery platform based on Silicos' Spectrophore™ technology. The goal is to generate, in a virtual way, new potential drugs and to characterize their biological efficacity and toxicity. The project contains the virtual synthesis and the virtual screening of molecules against an extended panel of protein structures. The combination of virtual synthesis and virtual screening algorithms is grouped in a closed-loop multi-target platform, called Virtual Screening Factory. The goal is to create a new virtual environment in which new molecules are generated on a continuous basis with specified selectivity and diversity. The closed-loop system garantuees a large degree of chemical diversity since new molecules are generated in a continuous system and the system can be restarted from de nove designed molecules. The multi-target approach, where a molecule is screened against a broad panel of diverse targets, gives vital information when searching for new molecules with specific activity- and selectivity profiles. More specifically, within this project technological research will be carried out towards innovative computational algorithms in the area of: - Virtual synthesis based on combinations of molecule fragments which results in drug-like molecules that can be synthesized. - Virtual screening based on Spectrophore technology where the accuracy is optimised and the translation of targets to Spectrophores is easily accesible. - Multi-objective optimization through evolutionary algorithms where the optimization algorithm is applicable to molecule-like data structures.Team
- Gert Thijs, Coordinator
- Bart De Moor, Promoter
Financing
Funding: IWT - Agentschap voor Innovatie door Wetenschap en Technologie
Program/Grant Type: IWT O&O - IWT Industrial R&D projects
Events
2/09/2024:
PhD defense - Martijn Oldenhof
Machine Learning for Advanced Chemical Analysis and Structure Recognition in Drug Discovery
3/09/2024:
Meet the Jury Igor Tetko on Advanced Machine Learning in Drug Discovery
12/09/2024:
Multimodal analysis of cell-free DNA for sensitive cancer detection in low-coverage and low-sample settings
Seminar by Antoine Passemiers
News
STADIUS Alumni Herman Verrelst – new CEO of Biocartis
08 June 2017
Herman Verrelst, the founder of KU Leuven spin-off Cartagenia, who has been working in Silicon Valley, US for the last few years will be returning to Belgium to follow the steps of Rudi Pauwels as CEO of the Belgian diagnostic company, Biocartis.
Supporting healthcare policymaking via machine learning – batteries included!
29 May 2017
STADIUS takes the lead in the data analytics efforts in an ambitious European Project MIDAS.
Marc Claesen gives an interview about his PhD for the magazine of the Faculty of Engineering Sciences "Geniaal"
10 February 2017
Did you know that in Belgium approximately one third of type 2 diabetes patients are unaware of their condition?
Joos Vandewalle is nieuwe voorzitter KVAB
09 October 2016
Op 5 oktober 2016 heeft de Algemene Vergadering van de Academie KVAB Joos Vandewalle verkozen tot voorzitter van de KVAB.