Accelerating the identification of subtype selective inhibitors via Three-Dimensional Biologically Relevant Spectrum (BRS-3D): The monoamine oxidase subtypes as a case study

Autor: Wang, Dong, Chen, Nianhang, Taranto, Alex Gutterres, Jin, Yuting, Wen, Congcong, Kong, De-Xin

Publikováno v: In Bioorganic Chemistry January 2021 106

Publisher Correction: Predicting Subtype Selectivity for Adenosine Receptor Ligands with Three-Dimensional Biologically Relevant Spectrum (BRS-3D)

Autor: Song-Bing He, Ben Hu, Zheng-Kun Kuang, Dong Wang, De-Xin Kong

Publikováno v: Scientific Reports, Vol 11, Iss 1, Pp 1-1 (2021)

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Externí odkaz: https://doaj.org/article/2896debc76864f268789aa2d7a72d6dc

Publisher Correction: Predicting Subtype Selectivity for Adenosine Receptor Ligands with Three-Dimensional Biologically Relevant Spectrum (BRS-3D).

Autor: He SB; State Key Laboratory of Agricultural Microbiology, Huazhong Agricultural University, Wuhan, 430070, China.; College of Life Science and Technology, Huazhong Agricultural University, Wuhan, 430070, China., Hu B; Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University, Wuhan, 430070, China., Kuang ZK; Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University, Wuhan, 430070, China., Wang D; College of Life Science and Technology, Huazhong Agricultural University, Wuhan, 430070, China., Kong DX; State Key Laboratory of Agricultural Microbiology, Huazhong Agricultural University, Wuhan, 430070, China. dxkong@mail.hzau.edu.cn.; Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University, Wuhan, 430070, China. dxkong@mail.hzau.edu.cn.

Publikováno v: Scientific reports [Sci Rep] 2021 Mar 05; Vol. 11 (1), pp. 5703. Date of Electronic Publication: 2021 Mar 05.

Publisher Correction: Predicting Subtype Selectivity for Adenosine Receptor Ligands with Three-Dimensional Biologically Relevant Spectrum (BRS-3D)

Autor: De-Xin Kong, Zheng-Kun Kuang, Dong Wang, Ben Hu, Song-Bing He

Publikováno v: Scientific Reports
Scientific Reports, Vol 11, Iss 1, Pp 1-1 (2021)

Adenosine receptors (ARs) are potential therapeutic targets for Parkinson's disease, diabetes, pain, stroke and cancers. Prediction of subtype selectivity is therefore important from both therapeutic and mechanistic perspectives. In this paper, we in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8502f22e9fb3e7886629e9cd1028a979
https://doi.org/10.1038/s41598-021-85024-9

Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors

Autor: Song-Bing He, Dong Wang, Shi-Yu Feng, De-Xin Kong, Zheng-Kun Kuang, Ben Hu

Publikováno v: ResearcherID
Molecules; Volume 21; Issue 11; Pages: 1554
Molecules
Molecules, Vol 21, Iss 11, p 1554 (2016)

The crystallized ligands in the Protein Data Bank (PDB) can be treated as the inverse shapes of the active sites of corresponding proteins. Therefore, the shape similarity between a molecule and PDB ligands indicated the possibility of the molecule t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de6e2375ad4396fbfe3fb6aad8c4b326
https://doi.org/10.3390/molecules21111554