2020-12-04: progress report

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Profile Natalia
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Message 213 - Posted: 4 Dec 2020, 18:18:08 UTC

Hello everyone!

Here is an overview of the work done so far.

Firstly, we have docked 48% of the ligands database to the first target, 3CL Pro. 480 million small molecules were tested in silico. This is a great job! Now we move on to cover 100% of the database.
Virtual screening is a complex procedure that includes post-processing of results, some of them redundant. So the next important step will be processing of the results and studying the chemical subspace they represent. It is important to understand how are the docking scores divided in the dataset. Then our team will develop more efficient filtering rules.

Secondly, the next target for docking is being prepared. Overall, there are 59 targets related to SARS-CoV-2 to investigate.

Thirdly, the new docking software CurieMarieDock has been developed as a fork of RxDock. It is optimised and runs faster. Windows, MacOS and Linux versions are released. ARM version is being prepared.

It is fascinating to work with all of you! Thank you for participating! Have a nice weekend.

With best wishes,
Natalia
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Message boards : News : 2020-12-04: progress report

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