Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement

• Main Authors: Fu Xiao (Author), Yinxiang Cheng (Author), Jian-Rong Wang (Author), Dingyan Wang (Author), Yuanyuan Zhang (Author), Kaixian Chen (Author), Xuefeng Mei (Author), Xiaomin Luo (Author)
• Format: Book
• Published: MDPI AG, 2022-10-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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...