ChemBO is a Bayesian optimization framework that navigates a synthesis graph to propose small, synthesizable molecules and reports competitive QED and penalized logP scores with far fewer evaluations than prior molecular optimization methods.
Estimation of the size of drug-like chemical space based on gdb-17 data.Journal of computer-aided molecular design, 27(8):675–679, 2013
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cs.LG 1years
2019 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations
ChemBO is a Bayesian optimization framework that navigates a synthesis graph to propose small, synthesizable molecules and reports competitive QED and penalized logP scores with far fewer evaluations than prior molecular optimization methods.