DerivaPredict: A User-Friendly Tool for Predicting and Evaluating Active Derivatives of Natural Products
文献类型： 外文期刊
作者： Song, Yu;Zhang, Meng;Chang, Sihao;Chu, Ganghui;Ji, Hongchao
作者机构：
关键词： （1-1-2）natural product derivatives;in silico molecular design;software engineering
期刊名称： MOLECULES
ISSN：
年卷期： 2025 年 30 卷 8 期
页码：
收录情况： SCIE（2025版）
摘要： While natural products and derivatives have been crucial in drug discovery, the current databases are limited to known compounds. There is a need for tools that can automatically generate and assess novel derivatives of natural products to enhance early-stage drug discovery. We present DerivaPredict (v1.0), a user-friendly tool that generates novel natural product derivatives through chemical and metabolic transformations. It predicts binding affinities using pretrained deep learning models and assesses drug-likeness via ADMET profiling. DerivaPredict is freely accessible with a source code on GitHub.
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