@article{ART003266121},
author={Jae Hyun Kim and Chan-Hyuk Kwon and Sumi Lee and Min Woo Ha},
title={AI-Driven Advances in Protein–Ligand Docking},
journal={Journal of The Korea Society of Computer and Information},
issn={1598-849X},
year={2025},
volume={30},
number={11},
pages={223-234}
TY - JOUR
AU - Jae Hyun Kim
AU - Chan-Hyuk Kwon
AU - Sumi Lee
AU - Min Woo Ha
TI - AI-Driven Advances in Protein–Ligand Docking
JO - Journal of The Korea Society of Computer and Information
PY - 2025
VL - 30
IS - 11
PB - The Korean Society Of Computer And Information
SP - 223
EP - 234
SN - 1598-849X
AB - In this paper, we review AI-based protein-ligand docking, highlighting its evolution from traditional techniques to modern approaches utilizing deep learning and diffusion models. Computer-Aided Drug Design (CADD) accelerates discovery, with docking central to pose prediction and virtual screening. Conventional workflows split pose sampling (GA/MC/MD) and scoring (force-field/empirical/knowledge-based), but suffer from receptor rigidity and binding-site dependence. AI mitigates these via CNN/GNN rescoring, learned site prediction, and generative models. Diffusion docking (DiffDock) denoises translation/rotation/torsions, boosting top-k accuracy. An EGFR-Gefitinib study (1M17) contrasts AutoDock Vina, GNINA, and DiffDock, motivating hybrid AI-physics pipelines.
KW - Computer-Aided Drug Design;Protein-Ligand Docking;Binding Site Prediction;;AI-based Rescoring;Diffusion Model
DO -
UR -
ER -
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee and Min Woo Ha. (2025). AI-Driven Advances in Protein–Ligand Docking. Journal of The Korea Society of Computer and Information, 30(11), 223-234.
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee and Min Woo Ha. 2025, "AI-Driven Advances in Protein–Ligand Docking", Journal of The Korea Society of Computer and Information, vol.30, no.11 pp.223-234.
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee, Min Woo Ha "AI-Driven Advances in Protein–Ligand Docking" Journal of The Korea Society of Computer and Information 30.11 pp.223-234 (2025) : 223.
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee, Min Woo Ha. AI-Driven Advances in Protein–Ligand Docking. 2025; 30(11), 223-234.
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee and Min Woo Ha. "AI-Driven Advances in Protein–Ligand Docking" Journal of The Korea Society of Computer and Information 30, no.11 (2025) : 223-234.
Jae Hyun Kim; Chan-Hyuk Kwon; Sumi Lee; Min Woo Ha. AI-Driven Advances in Protein–Ligand Docking. Journal of The Korea Society of Computer and Information, 30(11), 223-234.
Jae Hyun Kim; Chan-Hyuk Kwon; Sumi Lee; Min Woo Ha. AI-Driven Advances in Protein–Ligand Docking. Journal of The Korea Society of Computer and Information. 2025; 30(11) 223-234.
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee, Min Woo Ha. AI-Driven Advances in Protein–Ligand Docking. 2025; 30(11), 223-234.
Jae Hyun Kim, Chan-Hyuk Kwon, Sumi Lee and Min Woo Ha. "AI-Driven Advances in Protein–Ligand Docking" Journal of The Korea Society of Computer and Information 30, no.11 (2025) : 223-234.
