Mu.Ta.Lig - COST ACTION CA15135

WG4: Development of Computational methods for multiple ligand design and discovery

WG4 Leader

Prof. Hanoch Senderowitz – Bar-Ilan University Bar-Ilan University 52900 02 Ramat Gan (Israel) –

WG4 Objectives

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.

WG4 Tasks

  • 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.

WG4 Milestones

  • 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.

WG4 Deliverables

  • 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.

 WG4 Affiliations

Firstname Lastname Position CTRY
Stefano Alcaro MC Member IT
Anna Artese MC Substitute IT
Simon Cross MC Member UK
Daniele Di Marino MC Substitute CH
Slavica Filipic MC Member RS
Alfonso T. Garcia-Sosa MC Member EE
Rita Guedes MC Member PT
Peter Kolb MC Substitute DE
Jan Korabecny MC Substitute CZ
Vittorio Limongelli MC Member CH
Magdalena Majekova MC Member SK
Emmanuel Mikros MC Member EL
Zarko Mitic MC Substitute RS
Hanoch Senderowitz MC Member IL
Aleksandar Veselinovic MC Member RS
Robert Vianello MC Member HR