The EXSCALATE4CoV (E4C) project aims to exploit the most powerful computing resources currently based in
Europe to empower smart in-silico drug design. Advanced Computer-Aided Drug Design (CADD) in combination
with the high throughput biochemical and phenotypic screening will allow the rapid evaluation of the simulations
results and the reduction of time for the discovery of new drugs. Against a pandemic crisis, the immediate
identification of effective treatments have a paramount importance. First, E4C will select through the EXSCALATE
platform, the most promising commercialized and developing drugs safe in man. Second, select from >500 billion
molecules new pan coronavirus inhibitors. The huge computational resource, therefore the activities will be supported
and empowered by three of the most powerful computer centers in Europe: CINECA, BSC and JÜLICH. The Swiss
Institute of Bioinformatics (SIB) will provide the homology 3D models for the viral proteins. The Fraunhofer IME
will provide the BROAD Repurposing Library and biochemical assays. Phenotypic screenings will be run by KU
LUEVEN to identify molecules capable of blocking virus replication in in vitro models. IIMCB and ELECTRA will
determine the crystal structure of at least one coronavirus functional proteins to evaluate the structural similarities
with other viral proteins. EXSCALATE4CoV consortium will identify safe in man drugs repurposed as 2019-nCoV
antiviral and will propose to the EMA innovation task force (ITF) to define a preliminary development strategy
and a proposal for a registration path. The E4C project will share promptly its scientific outcomes with the research
community by using established channels: ChEMBL portal for the biochemical data, the SWISS-MODEL portal for
the homology models of viral proteins WT and mutants, the Protein Data Bank for the experimentally resolved protein
structures, the EUDAT for the data generated by in-silico simulations and the E4C project website.
Europe to empower smart in-silico drug design. Advanced Computer-Aided Drug Design (CADD) in combination
with the high throughput biochemical and phenotypic screening will allow the rapid evaluation of the simulations
results and the reduction of time for the discovery of new drugs. Against a pandemic crisis, the immediate
identification of effective treatments have a paramount importance. First, E4C will select through the EXSCALATE
platform, the most promising commercialized and developing drugs safe in man. Second, select from >500 billion
molecules new pan coronavirus inhibitors. The huge computational resource, therefore the activities will be supported
and empowered by three of the most powerful computer centers in Europe: CINECA, BSC and JÜLICH. The Swiss
Institute of Bioinformatics (SIB) will provide the homology 3D models for the viral proteins. The Fraunhofer IME
will provide the BROAD Repurposing Library and biochemical assays. Phenotypic screenings will be run by KU
LUEVEN to identify molecules capable of blocking virus replication in in vitro models. IIMCB and ELECTRA will
determine the crystal structure of at least one coronavirus functional proteins to evaluate the structural similarities
with other viral proteins. EXSCALATE4CoV consortium will identify safe in man drugs repurposed as 2019-nCoV
antiviral and will propose to the EMA innovation task force (ITF) to define a preliminary development strategy
and a proposal for a registration path. The E4C project will share promptly its scientific outcomes with the research
community by using established channels: ChEMBL portal for the biochemical data, the SWISS-MODEL portal for
the homology models of viral proteins WT and mutants, the Protein Data Bank for the experimentally resolved protein
structures, the EUDAT for the data generated by in-silico simulations and the E4C project website.