Proteo-chemometrics interaction fingerprints of protein-ligand complexes predict binding affinity

Debby D WANG*, Haoran XIE, Hong YAN

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review


Reliable predictive models of protein-ligand binding affinity are required in many areas of biomedical research. Accurate prediction based on current descriptors or molecular fingerprints remains a challenge. We develop novel interaction fingerprints (IFPs) to encode protein-ligand interactions and use them to improve the prediction.

Proteo-chemometrics IFPs (PrtCmm IFPs) formed by combining extended connectivity fingerprints (ECFPs) with the proteo-chemometrics concept, were developed. Combining PrtCmm IFPs with machine-learning models led to efficient scoring models, which were validated on the PDBbind v2019 core set and CSAR-HiQ sets. The PrtCmm IFP Score outperformed several other models in predicting protein-ligand binding affinities. Besides, conventional ECFPs were simplified to generate new IFPs, which provided consistent but faster predictions. The relationship between the base atom properties of ECFPs and the accuracy of predictions was also investigated.

PrtCmm IFP has been implemented in the IFP Score Toolkit on github
Original languageEnglish
Number of pages11
Publication statusE-pub ahead of print - 26 Feb 2021

Bibliographical note

This work has been supported by the Hong Kong Innovation and Technology Commission, the Hong Kong Research Grants Council [Project 11200818] and City University of Hong Kong [Project 9610460].

Supplementary information
Supplementary data are available at Bioinformatics online.


Dive into the research topics of 'Proteo-chemometrics interaction fingerprints of protein-ligand complexes predict binding affinity'. Together they form a unique fingerprint.

Cite this