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