PARP1PRED: A WEB SERVER FOR SCREENING THE BIOACTIVITY OF INHIBITORS AGAINST DNA REPAIR ENZYME PARP-1
Issued Date
2023-01-02
Resource Type
eISSN
16112156
Scopus ID
2-s2.0-85146218412
Journal Title
EXCLI Journal
Volume
22
Start Page
84
End Page
107
Rights Holder(s)
SCOPUS
Bibliographic Citation
EXCLI Journal Vol.22 (2023) , 84-107
Suggested Citation
Lerksuthirat T., Chitphuk S., Stitchantrakul W., Dejsuphong D., Malik A.A., Nantasenamat C. PARP1PRED: A WEB SERVER FOR SCREENING THE BIOACTIVITY OF INHIBITORS AGAINST DNA REPAIR ENZYME PARP-1. EXCLI Journal Vol.22 (2023) , 84-107. 107. doi:10.17179/excli2022-5602 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/81469
Title
PARP1PRED: A WEB SERVER FOR SCREENING THE BIOACTIVITY OF INHIBITORS AGAINST DNA REPAIR ENZYME PARP-1
Other Contributor(s)
Abstract
Cancer is the leading cause of death worldwide, resulting in the mortality of more than 10 million people in 2020, according to Global Cancer Statistics 2020. A potential cancer therapy involves targeting the DNA repair process by inhibiting PARP-1. In this study, classification models were constructed using a non-redundant set of 2018 PARP-1 inhibitors. Briefly, compounds were described by 12 fingerprint types and built using the random forest algorithm concomitant with various sampling approaches. Results indicated that PubChem with an oversampling approach yielded the best performance, with a Matthews correlation coefficient > 0.7 while also affording inter-pretable molecular features. Moreover, feature importance, as determined from the Gini index, revealed that the aromatic/cyclic/heterocyclic moiety, nitrogen-containing fingerprints, and the ether/aldehyde/alcohol moiety were important for PARP-1 inhibition. Finally, our predictive model was deployed as a web application called PARP1pred and is publicly available at https://parp1pred.streamlitapp.com, allowing users to predict the biological activity of query compounds using their SMILES notation as the input. It is anticipated that the model described herein will aid in the discovery of effective PARP-1 inhibitors.