@article{ART002962949,
author={초예진 and 심주용 and 석경하},
title={Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble},
journal={Quantitative Bio-Science},
issn={2288-1344},
year={2023},
volume={42},
number={1},
pages={57-64},
doi={10.22283/qbs.2023.42.1.57}
}

TY - JOUR
AU - 초예진
AU - 심주용
AU - 석경하
TI - Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble
T2 - Quantitative Bio-Science
JO - Quantitative Bio-Science
PY - 2023
VL - 42
IS - 1
PB - 자연과학연구소
SP - 57
EP - 64
SN - 2288-1344
AB - The drug discovery and optimization of candidate compounds are key initial stages in drug development. Predicting the affinity between drugs and proteins, known as drug-target binding affinity (DTA), is a significant problem in the fields of biochemistry, structural biology, and artificial intelligence. In this study, we propose the utilization of ensemble learning with convolutional neural networks (CNNs) using quadratic programming (QP) to improve prediction accuracy. Additionally, we suggest incorporating self-supervised and semi-supervised learning with data augmentation. Experimental results using the Davis dataset demonstrated that the proposed self-supervised learning model outperformed other learning methods in predicting DTA across all four metrics, including mean squared error (MSE).
KW - Binding affinity prediction, Deep learning, Ensemble learning, Self-supervised learning, Semi-supervised learning
DO - 10.22283/qbs.2023.42.1.57
ER -

초예진, 심주용 and 석경하. 2023, "Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble", Quantitative Bio-Science, vol.42, no.1 pp.57-64. Available from: doi:10.22283/qbs.2023.42.1.57

초예진, 심주용, 석경하 "Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble" Quantitative Bio-Science 42.1 pp.57-64 (2023) : 57.

초예진, 심주용, 석경하. Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble. 2023; 42(1), 57-64. Available from: doi:10.22283/qbs.2023.42.1.57

초예진, 심주용 and 석경하. "Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble" Quantitative Bio-Science 42, no.1 (2023) : 57-64.doi: 10.22283/qbs.2023.42.1.57

초예진; 심주용; 석경하. Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble. Quantitative Bio-Science, 42(1), 57-64. doi: 10.22283/qbs.2023.42.1.57

초예진; 심주용; 석경하. Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble. Quantitative Bio-Science. 2023; 42(1) 57-64. doi: 10.22283/qbs.2023.42.1.57

초예진, 심주용, 석경하. Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble. 2023; 42(1), 57-64. Available from: doi:10.22283/qbs.2023.42.1.57

초예진, 심주용 and 석경하. "Binding Affinity Prediction Using Self-supervised Learning and QP-Ensemble" Quantitative Bio-Science 42, no.1 (2023) : 57-64.doi: 10.22283/qbs.2023.42.1.57