#deep learning

Yiling Zhou, Sen Yang, Xiaoli Wang, Yuanhang He, Yao Tian, Jiacai Yi, Yikun Wang, Youchao Deng, Dejun Jiang, Dongsheng Cao

DeepCYP is an integrated deep learning web server for holistic prediction of CYP450-mediated metabolism, jointly inferring the metabolic pathway, the site of metabolism, and the resulting product within a single platform…

Kun Li, Jiacai Yi, Qing Ye, Xixi Yang, Long Yu, YouChao Deng, Chengkun Wu, Tingjun Hou, Dejun Jiang, Dongsheng Cao

This work presents a fused deep learning framework for drug repositioning. By integrating heterogeneous biomedical signals within a unified predictive architecture, the study improves prioritization of repurposing…

Yue Li, Jiacai Yi, Hui Li, Kun Li, Fenghua Kang, Youchao Deng, Chengkun Wu, Xiangzheng Fu, Dejun Jiang, Dongsheng Cao

Structure-based molecular docking, a cornerstone of computational drug design, is undergoing a paradigm shift fueled by deep learning (DL) innovations. However, the rapid proliferation of DL-driven docking methods…

Jiacai Yi, Ziyi Yang, Wentao Zhao, Zhijiang Yang, Xiaochen Zhang, Chengkun Wu, Aiping Lu, Dongsheng Cao

Drug discovery and development constitute a laborious and costly undertaking. The success of a drug hinges not only on good efficacy but also on acceptable ADMET properties. ChemMORT is an automatic ADMET optimization…

Xiaochen Zhang, Jiacai Yi, Guoping Yang, Chengkun Wu, Tingjun Hou, Dongsheng Cao

ABC-Net proposes a divide-and-conquer architecture for translating molecular images into SMILES strings. By decomposing the recognition problem into coordinated sub-tasks, the model improves robustness across diverse…

An automatic ADMET optimization platform using deep learning and multi-objective particle swarm optimization. - Supports multi-objective molecular optimization. - Combines learning-based models with swarm optimization.…

A freely accessible deep-learning web server for end-to-end CYP450 metabolic profiling, covering the pathway–site–product continuum across nine major isoforms.