Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement

• Egile Nagusiak: Fu Xiao (Egilea), Yinxiang Cheng (Egilea), Jian-Rong Wang (Egilea), Dingyan Wang (Egilea), Yuanyuan Zhang (Egilea), Kaixian Chen (Egilea), Xuefeng Mei (Egilea), Xiaomin Luo (Egilea)
• Formatua: Liburua
• Argitaratua: MDPI AG, 2022-10-01T00:00:00Z.
• Gaiak: article
• Sarrera elektronikoa: 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...