#lead optimization

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

2024-04-01 Nature Protocols

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…

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OptADMET

A web-based tool for substructure modification to improve ADMET properties of lead compounds. - Integrates 41,779 experimentally verified and 146,450 predicted chemical transformation rules. - Covers 32 ADMET properties…

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