Journal of Cheminformatics

DeepRNA-DTI: A Deep Learning Approach for RNA-Compound Interaction Prediction with Binding Site Interpretability

Haelee Bae, Hojung Nam

Enhancing multi-task in vivo toxicity prediction via integrated knowledge transfer of chemical knowledge and in vitro toxicity information

Minsu Park, Yewon Shin, Hyunho Kim, Hojung Nam

Fate-tox: fragment attention transformer for E(3)-equivariant multi-organ toxicity prediction

Ha S, Bang D, Kim S

HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model

Jiyeon Han, Wonho Zhung, Insoo Jang, Joongwon Lee, Min Ji Kang, Timothy Dain Lee, Seung Jun Kwack, Kyu-Bong Kim, Daehee Hwang, Byungwook Lee, Hyung Sik Kim, Woo Youn Kim, Sanghyuk Lee

Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore

S. Chen, Y. Jung

COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin Losses

Jonghwan Choi, Sangmin Seo, Sanghyun Park

LOGICS: Learning optimal generative distribution for designing de novo chemical structures

Bongsung Bae, Haelee Bae, Hojung Nam