SMILES-based deep generative scaffold decorator for de-novo drug design
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DOI: 10.1186/s13321-020-00441-8
Abstract: Molecular generative models trained with small sets of molecules represented as SMILES strings can generate large regions of the chemical space. Unfortunately, due to the sequential nature of SMILES strings, these models are not able… read more here.
Keywords: models trained; smiles based; scaffold; chemistry ... See more keywords
SMILES-based machine learning enables the prediction of corrosion inhibition capacity
Sign Up to like & getrecommendations! Published in 2024 at "MRS Communications"
DOI: 10.1557/s43579-024-00551-6
Abstract: This study explores the efficacy of using a simplified molecular input line entry system (SMILES) as the sole feature, replacing quantum chemical properties (QCP), in predicting corrosion inhibition efficiency (CIE) for N-heterocyclic compounds. The gradient… read more here.
Keywords: corrosion inhibition; smiles based; based machine; machine learning ... See more keywords