The project aims at demonstrating that HPCN-based Computer Assisted Drug Design dramatically improves the process of discovering new drugs that bind to biological macromolecules, with clear benefits for both the Pharmaceutical Industry and the whole social community.
To carry out the simulation of molecular recognition (an essential prerequisite for de-novo synthesis of specific drugs), tools presently available on sequential and parallel platforms, will be ported to a HPC parallel environment. An actual problem of the End User will be tackled using them, namely the necessity to identify new remedies for Ischemic diseases: in particular the specific objective is to characterise peptidomimetic molecules active in vascular diseases, such as coagulation-related disorders responsible for restenosis after angioplasty and stent-implant failure.
1998-01-16 / 1999-06-15
programme CEE/framework: ESPRIT, 4PQ