BioTriangle: 小分子,蛋白质,DNA描述符与相互作用描述符平台被Cheminformatics 杂志接收

admin 发表于 2016-06-21 20:36

BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions

Jie DongZhi-Jiang YaoMing WenMin-Feng ZhuNing-Ning WangHong-Yu MiaoAi-Ping LuWen-Bin Zeng and Dong-Sheng Cao

Contributed equally

Journal of Cheminformatics 2016 8:34

DOI: 10.1186/s13321-016-0146-2

Received: 16 March 2016

Accepted: 14 June 2016

Published: 21 June 2016



More and more evidences from network biology indicate that most cellular components exert their functions through interactions with other cellular components, such as proteins, DNAs, RNAs and small molecules. The rapidly increasing amount of publicly available data in biology and chemistry enables researchers to revisit interaction problems by systematic integration and analysis of heterogeneous data. Currently, some tools have been developed to represent these components. However, they have some limitations and only focus on the analysis of either small molecules or proteins or DNAs/RNAs. To the best of our knowledge, there is still a lack of freely-available, easy-to-use and integrated platforms for generating molecular descriptors of DNAs/RNAs, proteins, small molecules and their interactions.


Herein, we developed a comprehensive molecular representation platform, called BioTriangle, to emphasize the integration of cheminformatics and bioinformatics into a molecular informatics platform for computational biology study. It contains a feature-rich toolkit used for the characterization of various biological molecules and complex interaction samples including chemicals, proteins, DNAs/RNAs and even their interactions. By using BioTriangle, users are able to start a full pipelining from getting molecular data, molecular representation to constructing machine learning models conveniently.


BioTriangle provides a user-friendly interface to calculate various features of biological molecules and complex interaction samples conveniently. The computing tasks can be submitted and performed simply in a browser without any sophisticated installation and configuration process. BioTriangle is freely available at


Molecular descriptors Molecular representation Interaction features Online descriptor calculation QSAR/QSPR Cheminformatics