Ontology highlight
ABSTRACT:
SUBMITTER: Zheng S
PROVIDER: S-EPMC6689867 | biostudies-literature | 2019 Jan
REPOSITORIES: biostudies-literature
Zheng Shuangjia S Yan Xin X Gu Qiong Q Yang Yuedong Y Du Yunfei Y Lu Yutong Y Xu Jun J
Journal of cheminformatics 20190117 1
Biogenic compounds are important materials for drug discovery and chemical biology. In this work, we report a quasi-biogenic molecule generator (QBMG) to compose virtual quasi-biogenic compound libraries by means of gated recurrent unit recurrent neural networks. The library includes stereo-chemical properties, which are crucial features of natural products. QMBG can reproduce the property distribution of the underlying training set, while being able to generate realistic, novel molecules outsid ...[more]