Prof. Hanoch Senderowitz – Bar-Ilan University Bar-Ilan University 52900 02 Ramat Gan (Israel) – firstname.lastname@example.org
This WG will investigate methods for handling large chemical databases created by WG3 and examine, using high-performing computational tools, the molecular recognition among itemized ligands and targets. Multiple ligands for selected sets of targets will be designed. Consensus analysis with comparative methods will define the priorities on the poly-pharmacodynamics properties.
- selecting and testing the most effective computational tools (software and hardware) for intensive virtual screening simulations;
- performing intensive virtual screening simulations using as the MuTaLig DB against all selected target models;
- performing consensus analysis from multiple-target simulations and rational design of multiple ligands for chosen sets of targets.
- defining best protocol(s) for intensive virtual screening simulations;
- performing all-against-all simulations, i.e. all MuTaLig entries against all targets;
- generating a consensus report with indications about ligand and/or metabolites potentially active with multi-target properties.
- Virtual screening protocols for intensive simulations validated and finalised;
- System for managing large virtual screening simulations validated and finalised;
- A defined set of optimal approaches for consensus analysis applied to multi-target based drug discovery paradigms.