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jkwang93 / MCMG

MCMG_V1
MIT License
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Optimize my own molecules？ #6

Closed YongtaoQian closed 1 year ago

YongtaoQian commented 1 year ago

Excuse me, thank you very much for your team's contribution. After reading the whole code framework, I found that it is an optimized and trained parameter for 1 million molecules. If I want to use MCMG model to optimize my own molecules, how can I achieve it?

jkwang93 commented 1 year ago

Thank you for following our work. Does "optimize my own molecules" mean de novo generating molecules with the properties you want (such as other active targets)?

YongtaoQian commented 1 year ago

Thank you for your reply. What I want to say is, for example, I have a natural medicine called Phlorizin. I want to continue to optimize the properties of this medicine. Can it be realized through MCMG?

Thank you for your reply. What I want to say is, for example, I have a natural medicine called phlorizin. I want to continue to optimize the properties of this medicine. Can it be realized through MCMG?

---Original--- From: @.> Date: Sun, Nov 6, 2022 22:49 PM To: @.>; Cc: @.**@.>; Subject: Re: [jkwang93/MCMG] Optimize my own molecules？ (Issue #6)

jkwang93 commented 1 year ago

You first need to train a property prediction model, because MCMG guides model optimization through the prediction model.