678 citations · 2.6k across the 71 of their papers we have counts for
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q-bio.QM2022★ 28 cited
Reinforced Genetic Algorithm for Structure-based Drug Design
Tianfan Fu, Wenhao Gao, Connor W. Coley +1
Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary ap…
q-bio.QM2020★ 7 cited
MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning
Kexin Huang, Tianfan Fu, Dawood Khan +7
The efficacy of a drug depends on its binding affinity to the therapeutic target and pharmacokinetics. Deep learning (DL) has demonstrated remarkable progress in predicting drug ef…
q-bio.QM2020★ 678 cited
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction
Kexin Huang, Cao Xiao, Lucas Glass +1
Drug target interaction (DTI) prediction is a foundational task for in silico drug discovery, which is costly and time-consuming due to the need of experimental search over large d…