From owner-chemistry@ccl.net Mon Nov 16 11:30:00 2020 From: "Giulio Vistoli giulio.vistoli- -unimi.it" To: CCL Subject: CCL: Mediate Initiative Message-Id: <-54221-201116080257-1029-TCbATQXp7LPsZYB7ZF7MUg,server.ccl.net> X-Original-From: Giulio Vistoli Content-language: it Content-type: multipart/alternative; boundary="----=_NextPart_000_000A_01D6BC21.2221C730" Date: Mon, 16 Nov 2020 14:02:34 +0100 MIME-version: 1.0 Sent to CCL by: Giulio Vistoli [giulio.vistoli!A!unimi.it] This is a multipart message in MIME format. ------=_NextPart_000_000A_01D6BC21.2221C730 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Colleagues, The Excalate4Cov project is proud to present the MEDIATE initiative (MolEcular DockIng AT homE). Through this initiative, the computational chemists and AI experts are invited to support the global fight against SARS-COV-2 by contributing with their simulations and their predictions. By collecting and assembling the submitted results, the MEDIATE initiative aims to create the first crowdsourced library of potential SARS-COV-2 inhibitors targeting the most relevant viral proteins and combining as many different computational approaches as possible. The so identified most promising molecules will be then experimentally tested and validated To support this collaborative project, the MEDIATE initiative is sharing with the scientific community selected chemical libraries, including DeNovo synthesizable chemical spaces, commercially available compounds, natural products, oligo-peptides and safe in man drugs. In addition, researchers could freely access to ready-to-virtual-screen 3D protein structures and microseconds molecular dynamics simulations for all the SARS-COV-2 biological targets with the allosteric and orthosteric binding sites mapped. Finally, the EXSCALATE4COV project offers 10,000,000 hours of calculations on the CINECA supercomputer infrastructure to support these collaborative contributions. All participating groups are invited to contribute with their results to a dedicated issue of the International Journal of Molecular Sciences (IF =4.556) https://www.mdpi.com/journal/ijms/special_issues/Exscalate4CoV More details on the MEDIATE initiative as well as the procedures to contribute can be found at https://mediate.exscalate4cov.eu On behalf of the E4C consortium Best regards Giulio Vistoli ------=_NextPart_000_000A_01D6BC21.2221C730 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = Colleagues,

 

The Excalate4Cov project is proud to present the MEDIATE = initiative (MolEcular DockIng AT homE).

 

Through this initiative, the = computational chemists and AI experts are invited to support the global = fight against SARS-COV-2 by contributing with their simulations and = their predictions. By collecting and assembling the submitted results, = the MEDIATE initiative aims to create the first crowdsourced library of = potential SARS-COV-2 inhibitors targeting the most relevant viral = proteins and combining as many different computational approaches as = possible. The so identified most promising molecules will be then = experimentally tested and validated

 

To support this collaborative = project, the MEDIATE initiative is sharing with the scientific community = selected chemical libraries, including DeNovo synthesizable chemical = spaces, commercially available compounds, natural products, = oligo-peptides and safe in man drugs. In addition, researchers could = freely access to ready-to-virtual-screen 3D protein structures and = microseconds molecular dynamics simulations for all the SARS-COV-2 = biological targets with the allosteric and orthosteric binding sites = mapped. Finally, the EXSCALATE4COV project offers 10,000,000 hours of = calculations on the CINECA supercomputer infrastructure to support these = collaborative contributions. All participating groups are invited to = contribute with their results to a dedicated issue of the International = Journal of Molecular Sciences (IF =3D4.556) h= ttps://www.mdpi.com/journal/ijms/special_issues/Exscalate4CoV

 

 

More details on the MEDIATE initiative as well as the = procedures to contribute can be found at https://mediate.exscalate4cov.e= u

 

On behalf of the E4C consortium

Best = regards

Giulio Vistoli

 

 

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