MEDIATE
MolEcular DockIng AT homE

We must find effective treatments of COVID-19 and potentially to other coronaviruses.
To achieve this goal we NEED YOUR SUPPORT, YOUR TALENT and YOUR SIMULATIONS!

We want to collect the BEST POSSIBLE CHEMICAL LIBRARY of NOVEL INHIBITORS OF SARS-COV-2 targeting the most relevant viral proteins combining as much as possible
VIRTUAL SCREENING SIMULATIONS and AI PREDICTIONS generated by THE BEST DRUG HUNTERS WORLDWIDE.
If you are a MEDICINAL COMPUTATIONAL CHEMIST or a AI/ML EXPERT and you want to support the global fight against SARS-COV-2,
HELP US to select the most promising molecules against the SARS-COV-2 targets.

We will use the knowledge you all generate to ASSEMBLE, ACQUIRE and EXPERIMENTALLY VALIDATE
the first CROWDSOURCED ANTI SARS-COV-2 CHEMICAL LIBRARY.

The MEDIATE initiative as part of the EXSCALATE4COV project will provide you selected chemical spaces to be evaluate: a DeNovo synthesizable chemical space, commercially
available compounds, natural products, oligo-peptides, safe in man drugs in combination with Ready-to-virtual-screen 3D structures
and microseconds molecular dynamics simulations of all SARS-COV-2 biological targets with allosteric and orthosteric binding site mapped.

Use MEDIATE chemical libraries and 3D models to perform YOUR ACTIVITY PREDICTIONS and SUBMIT YOU RESULTS on our web portal, we want to collect an EXTENSIVE IN SILICO POLY-PHARMACOLOGICAL PROFILE of the reference chemical space and then with the support of state of the art MACHINE LEARNING TECHNIQUESgenerate a GLOBAL MODEL to select the most promising molecules.

To support your valuable effort EXSCALATE4COV project offers you 10,000,000* hours of calculations on the CINECA super computer infrastructure
and the possibility to publish your results on a special issue of the International Journal of Molecular Sciences (ISSN 1422-0067) (www.mdpi.com ) dedicated to the project.

_{*[up to 200K CPU hours for any single request]}