Event submissions
Published
This submission belongs to the session S4. Computational Chemistry of the event The 29th International Electronic Conference on Synthetic Organic Chemistry
Published date
13 Nov, 2025
Academic Editor
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Julio A. SeijasCitation
Abanish Biswas, Venkatesan Jayaprakash, Reimagining QSAR Modelling with Quantum Chemistry: A CYP1B1 Inhibitor Case Study, in Proceedings of The 29th International Electronic Conference on Synthetic Organic Chemistry, 14 November–28 November 2025, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-29-26891
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Reimagining QSAR Modelling with Quantum Chemistry: A CYP1B1 Inhibitor Case Study
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Abanish Biswas 1
Venkatesan Jayaprakash 1
1. Department of Pharmaceutical Sciences & Technology, Birla Institute of Technology, Mesra, Ranchi 835215, India
Abstract
Keywords
QSAR
CYP1B1
xTB
RFE
MLR
SVR
KNN
XGBoost
AUC
Manuscript
chemproc-sciforum_137786_S4_original_Abanish_Biswas-done.pdf