De Novo Generation and Identification of Novel Compounds with Drug Efficacy Based on Machine Learning
Dakuo He,
Qing Liu,
Yan Mi
et al.
Abstract:One of the main challenges in small molecule drug discovery is finding novel chemical compounds with desirable activity. Traditional drug development typically begins with target selection, but the correlation between targets and disease remains to be further investigated, and drugs designed based on targets may not always have the desired drug efficacy. The emergence of machine learning provides a powerful tool to overcome the challenge. Herein, a machine learning‐based strategy is developed for de novo gener… Show more
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