Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement

• Главные авторы: Fu Xiao (Автор), Yinxiang Cheng (Автор), Jian-Rong Wang (Автор), Dingyan Wang (Автор), Yuanyuan Zhang (Автор), Kaixian Chen (Автор), Xuefeng Mei (Автор), Xiaomin Luo (Автор)
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• Опубликовано: MDPI AG, 2022-10-01T00:00:00Z.
• Предметы: article
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Bexarotene (BEX) was approved by the FDA in 1999 for the treatment of cutaneous T-cell lymphoma (CTCL). The poor aqueous solubility causes the low bioavailability of the drug and thereby limits the clinical application. In this study, we developed a GCN-based deep learning model (CocrystalGCN) for i...