조광휘 (숭실대학교)

한빛사논문

조회391

조광휘Kwang-Hwi Cho

숭실대학교

Brief. Bioinform., Sep 22 2023, 24 (6) bbad396 | https://doi.org/10.1093/bib/bbad396 KinScan: AI-based rapid profiling of activity across the kinome

Rahul Brahma ¹, Jae-Min Shin ², Kwang-Hwi Cho ¹

¹School of Systems Biomedical Science, Soongsil University, Seoul, Republic of Korea.

²AzothBio, Rm. DA724 Hyundai Knowledge Industry Center, Hanam-si, Gyeonggi-do, Republic of Korea.

Corresponding author. Kwang-Hwi Cho

Abstract

Kinases play a vital role in regulating essential cellular processes, including cell cycle progression, growth, apoptosis, and metabolism, by catalyzing the transfer of phosphate groups from adenosing triphosphate to substrates. Their dysregulation has been closely associated with numerous diseases, including cancer development, making them attractive targets for drug discovery. However, accurately predicting the binding affinity between chemical compounds and kinase targets remains challenging due to the highly conserved structural similarities across the kinome. To address this limitation, we present KinScan, a novel computational approach that leverages large-scale bioactivity data and integrates the Multi-Scale Context Aware Transformer framework to construct a virtual profiling model encompassing 391 protein kinases. The developed model demonstrates exceptional prediction capability, distinguishing between kinases by utilizing structurally aligned kinase binding site features derived from multiple sequence alignment for fast and accurate predictions. Through extensive validation and benchmarking, KinScan demonstrated its robust predictive power and generalizability for large-scale kinome-wide profiling and selectivity, uncovering associations with specific diseases and providing valuable insights into kinase activity profiles of compounds. Furthermore, we deployed a web platform for end-to-end profiling and selectivity analysis, accessible at https://kinscan.drugonix.com/softwares/kinscan.

논문정보

형식Research article
게재일2023년 09월 (BRIC 등록일 2023-11-22)
연구진국내 연구진
분야 생명과학 > 구조생물 및 생물물리학

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