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OptADMET: a web-based tool for substructure modifications to improve ADMET properties of lead compounds

April 2024 Jiacai Yi, Shaohua Shi, Li Fu, Ziyi Yang, Pengfei Nie, Aiping Lu, Chengkun Wu, Yafeng Deng, Changyu Hsieh, Xiangxiang Zeng, Tingjun Hou, Dongsheng Cao Nature Protocols
ADMET Drug Discovery Lead Optimization Web Tool

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 potency and drug-likeness (ADMET properties). OptADMET provides a web-based platform that integrates chemical transformation rules for 32 ADMET properties, enabling researchers to identify desirable substructure modifications, predict ADMET improvements, and systematically optimize lead compounds through a practical, protocol-driven workflow.