Cocrystal Prediction Based on Deep Forest Model—A Case Study of Febuxostat
Jiahui Chen,
Zhihui Li,
Yanlei Kang
et al.
Abstract:To aid cocrystal screening, a deep forest-based cocrystal prediction model was developed in this study using data from the Cambridge Structural Database (CSD). The positive samples in the experiment came from the CSD. The negative samples were partly from the failure records in other papers, and some were randomly generated according to specific rules, resulting in a total of 8576 pairs. Compared with the models of traditional machine learning methods and simple deep neural networks models, the deep forest mod… Show more
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