Using metric different from octanol-water partition coefficients (logP) in Bayesian Optimization

wengong-jin / icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

MIT License

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Using metric different from octanol-water partition coefficients (logP) in Bayesian Optimization #23

Open NamanChuriwala opened 6 years ago

NamanChuriwala commented 6 years ago

Hi, I was wondering if we can improve Bayesian Optimization if we use metrics other than logP to synthesize molecules. Like druglikeness, being active against the dopamine receptor D2 etc.