#drug discovery

Daojian Zeng, Tianle Li, Jiahao Yang, Jiacai Yi, Xieping Gao, Lincheng Jiang, Tengfei Ma, Xiangxiang Zeng

MAMO is a multi-agent molecular design framework that simulates expert collaboration. Specialized agents optimize individual objectives while a central scheduler reallocates tasks from evaluation feedback, balancing conflicting properties.

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…

Yiling Zhou, Dejun Jiang, Xiao Wei, Jiacai Yi, Yikun Wang, Youchao Deng, Dongsheng Cao

DeepMetab is the first comprehensive, mechanistically informed deep graph learning framework for end-to-end prediction of CYP450-mediated drug metabolism, unifying substrate profiling, site-of-metabolism localization, and metabolite generation in a single multi-task architecture…

Li Fu, Shaohua Shi, Jiacai Yi, Ningning Wang, Yuanhang He, Zhenxing Wu, Jinfu Peng, Youchao Deng, Wenxuan Wang, Chengkun Wu, Aiping Lyu, Xiangxiang Zeng, Wentao Zhao, Tingjun Hou, Dongsheng Cao

ADMETlab 3.0 is the second updated version of the web server that provides a comprehensive and efficient platform for evaluating ADMET-related parameters as well as physicochemical properties and medicinal chemistry…

Shaohua Shi, Li Fu, Jiacai Yi, Ziyi Yang, Xiaochen Zhang, Youchao Deng, Wenxuan Wang, Chengkun Wu, Wentao Zhao, Tingjun Hou, Xiangxiang Zeng, Aiping Lyu, Dongsheng Cao

High-throughput screening rapidly tests extensive arrays of chemical compounds to identify hit compounds for specific biological targets in drug discovery. However, false-positive results disrupt hit-to-lead progression…

Jinfu Peng, Jiacai Yi, Guoping Yang, Zhijun Huang, Dongsheng Cao

ISTransbase is an online knowledgebase for drug transporters that systematically collects inhibitor and substrate data from the literature. It supports transporter-centered exploration of drug transport mechanisms and…

Jiacai Yi, Shaohua Shi, Li Fu, Ziyi Yang, Pengfei Nie, Aiping Lu, Chengkun Wu, Yafeng Deng, Changyu Hsieh, Xiangxiang Zeng, Tingjun Hou, Dongsheng Cao

Lead optimization is a crucial step in drug discovery, aiming to design potential drug candidates from biologically active hits. During lead optimization, active hits undergo modifications to achieve a balance between…

Guoli Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhijiang Yang, Changyu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that ADMET should be evaluated as early as possible. Here,…

An integrated online platform for accurate and comprehensive ADMET property prediction. - Established an earlier large-scale online ADMET prediction platform. - Supported broad property prediction for medicinal…

A comprehensive online ADMET prediction platform with API access and decision support for drug discovery. - Covers 119 endpoints and more than 400,000 entries according to the CV. - Built on a multitask DMPNN framework…