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Article

MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions

by
Bing Bai
1,2,†,
Rongfeng Zou
1,2,3,†,
H. C. Stephen Chan
1,2,†,
Hongchun Li
1,2,* and
Shuguang Yuan
1,2,3,*
1
Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, 1068 Xueyuan Avenue, Shenzhen 518055, China
2
Shenzhen Institute of Advanced Technology, University of Chinese Academy of Sciences, 1068 Xueyuan Avenue, Shenzhen 518055, China
3
AlphaMol Science Ltd., 1068 Xueyuan Avenue, Shenzhen 518055, China
*
Authors to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Molecules 2021, 26(15), 4625; https://doi.org/10.3390/molecules26154625
Submission received: 29 June 2021 / Revised: 28 July 2021 / Accepted: 28 July 2021 / Published: 30 July 2021
(This article belongs to the Special Issue Advances in Computational Chemistry for Drug Design, Discovery and Screening)
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Abstract

Protein–ligand interaction analysis is important for drug discovery and rational protein design. The existing online tools adopt only a single conformation of the complex structure for calculating and displaying the interactions, whereas both protein residues and ligand molecules are flexible to some extent. The interactions evolved with time in the trajectories are of greater interest. MolADI is a user-friendly online tool which analyzes the protein–ligand interactions in detail for either a single structure or a trajectory. Interactions can be viewed easily with both 2D graphs and 3D representations. MolADI is available as a web application.
Keywords: protein–ligand interaction; trajectory analysis; WebGL; web server protein–ligand interaction; trajectory analysis; WebGL; web server

Share and Cite

MDPI and ACS Style

Bai, B.; Zou, R.; Chan, H.C.S.; Li, H.; Yuan, S. MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions. Molecules 2021, 26, 4625. https://doi.org/10.3390/molecules26154625

AMA Style

Bai B, Zou R, Chan HCS, Li H, Yuan S. MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions. Molecules. 2021; 26(15):4625. https://doi.org/10.3390/molecules26154625

Chicago/Turabian Style

Bai, Bing, Rongfeng Zou, H. C. Stephen Chan, Hongchun Li, and Shuguang Yuan. 2021. "MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions" Molecules 26, no. 15: 4625. https://doi.org/10.3390/molecules26154625

APA Style

Bai, B., Zou, R., Chan, H. C. S., Li, H., & Yuan, S. (2021). MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions. Molecules, 26(15), 4625. https://doi.org/10.3390/molecules26154625

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