TY - GEN
T1 - Improved Binding Affinity Prediction Using Non-Covalent Interactions and Graph Integration
AU - Choe, Junseok
AU - Kim, Keonwoo
AU - Ju, Minjae
AU - Lee, Sumin
AU - Kang, Jaewoo
N1 - Publisher Copyright:
© 2022 IEEE.
PY - 2022
Y1 - 2022
N2 - We introduce a novel approach for improving drug-target interaction (DTI) prediction. Our work addresses issues related to model interpretability, protein representation and structural changes in binding complexes in previous drug-target prediction models. We propose utilizing non-covalent residue-residue interactions in protein graphs, formulating an extended form of drug-target link prediction involving non-covalent atom-residue interactions and featuring a graph integration scheme that builds a stronger representation for binding complexes.
AB - We introduce a novel approach for improving drug-target interaction (DTI) prediction. Our work addresses issues related to model interpretability, protein representation and structural changes in binding complexes in previous drug-target prediction models. We propose utilizing non-covalent residue-residue interactions in protein graphs, formulating an extended form of drug-target link prediction involving non-covalent atom-residue interactions and featuring a graph integration scheme that builds a stronger representation for binding complexes.
KW - binding affinity prediction
KW - graph neural network
KW - multi-dimensional bipartite link prediction
KW - non-covalent interaction prediction
UR - http://www.scopus.com/inward/record.url?scp=85127595191&partnerID=8YFLogxK
U2 - 10.1109/BigComp54360.2022.00079
DO - 10.1109/BigComp54360.2022.00079
M3 - Conference contribution
AN - SCOPUS:85127595191
T3 - Proceedings - 2022 IEEE International Conference on Big Data and Smart Computing, BigComp 2022
SP - 357
EP - 359
BT - Proceedings - 2022 IEEE International Conference on Big Data and Smart Computing, BigComp 2022
A2 - Unger, Herwig
A2 - Kim, Young-Kuk
A2 - Hwang, Eenjun
A2 - Cho, Sung-Bae
A2 - Pareigis, Stephan
A2 - Kyandoghere, Kyamakya
A2 - Ha, Young-Guk
A2 - Kim, Jinho
A2 - Morishima, Atsuyuki
A2 - Wagner, Christian
A2 - Kwon, Hyuk-Yoon
A2 - Moon, Yang-Sae
A2 - Leung, Carson
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 2022 IEEE International Conference on Big Data and Smart Computing, BigComp 2022
Y2 - 17 January 2022 through 20 January 2022
ER -