In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences

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成果类型：

期刊论文

作者：

Yang, Su-Qing;Zhang, Liu-Xia;Ge, You-Jin;Zhang, Jin-Wei;Hu, Jian-Xin;...

通讯作者：

Cao, DS;Hou, TJ

作者机构：

[Yang, Su-Qing; Cao, Dong-Sheng; Cao, DS] Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410013, Hunan, Peoples R China.

[Yang, Su-Qing; Shen, Cheng-Ying; Ge, You-Jin; Hu, Jian-Xin] Nanchang Med Coll, Jiangxi Prov Peoples Hosp, Dept Pharm, Affiliated Hosp 1, Nanchang 330006, Jiangxi, Peoples R China.

[Zhang, Liu-Xia] Hunan Univ Chinese Med, Hosp 1, Changsha 410007, Hunan, Peoples R China.

[Zhang, Jin-Wei] Cent South Univ, Sch Basic Med Sci, Dept Biomed Engn, Changsha 410013, Hunan, Peoples R China.

[Zhang, Jin-Wei] Cent South Univ, Sch Basic Med Sci, Dept Pathol, Changsha 410013, Hunan, Peoples R China.

通讯机构：

[Hou, TJ ] Z

[Cao, DS ] C

Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410013, Hunan, Peoples R China.

Hong Kong Baptist Univ, Inst Adv Translat Med Bone & Joint Dis, Sch Chinese Med, Hong Kong, Peoples R China.

Zhejiang Univ, Innovat Inst Artificial Intelligence Med, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China.

语种：

英文

关键词：

Target prediction;Chemogenomic;XGBoost;Ensemble model

期刊：

Journal of Cheminformatics

ISSN：

1758-2946

年：

2023

卷：

期：

页码：

1-14

DOI：

10.1186/s13321-023-00720-0

基金类别：

This work was supported by National Natural Science Foundation of China (22173118), National Key Research and Development Program of China (2021YFF1201400), Hunan Provincial Science Fund for Distinguished Young Scholars (2021JJ10068), the science and technology innovation Program of Hunan Province (2021RC4011), the Natural Science Foundation of Hunan Province (2022JJ80104), Changsha Science and Technology Bureau project (kq2001034), and The 2020 Guangdong Provincial Science and Technology Innovation Strategy Special Fund (2020B1212030006, Guangdong-Hong Kong-Macau Joint Lab). We acknowledge Haikun Xu, and the High-Performance Computing Center of Central South University for support. The study was approved by the university’s review board.

机构署名：

本校为其他机构

院系归属：

第一中医临床学院

摘要：

Identification and validation of bioactive small-molecule targets is a significant challenge in drug discovery. In recent years, various in-silico approaches have been proposed to expedite time- and resource-consuming experiments for target detection. Herein, we developed several chemogenomic models for target prediction based on multi-scale information of chemical structures and protein sequences. By combining the information of a compound with multiple protein targets together and putting these compound-target pairs into a well-established model, the scores to indicate whether there are inte...

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In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences

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