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opensourceantibiotics / murligase

Everything to do with the Mur Ligase Project
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Competition - help with docking #81

Open edwintse opened 2 years ago

edwintse commented 2 years ago

A group has shown interest in participating in the competition as they have a lot of experience in generative models for molecules however they have no experience with any physical simulations (e.g. docking) and don't have access to any proprietary software. If they had access to some black-box f(x) that provides docking scores or similar things they would be happy to propose some molecules for the competition.

Are any of the current entrants able to help out by e.g. providing a pre-configured autodock vina setup? @jhjensen2 @cstein @vandan-revanur @finlayiainmaclean @rarijit @GemmaTuron

finlayiainmaclean commented 2 years ago

I'm happy to help! Please send me an email finlayiainmaclean@gmail.com

GemmaTuron commented 2 years ago

Hi @edwintse! Sorry, I am just seeing this now, somehow I managed to disconnect all notifications of mentions from GitHub. Unfortunately at Ersilia we are focused on data driven approaches and do not have any docking pre-configured. We are working with the SBNB (IRB Barcelona) for this challenge.