#lead optimization

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

2024-04-01 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…

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OptADMET

Lead Optimization ADMET Molecular Transformation

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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