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MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning

Kexin Huang · Tianfan Fu · Dawood Khan · Ali Abid · Ali Abdalla · Abubaker Abid · Lucas Glass · Marinka Zitnik · Cao Xiao · Jimeng Sun


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 efficacy. We develop MolDesigner, a human-in-the-loop web user-interface (UI), to assist drug developers leverage DL predictions to design more effective drugs. A developer can draw a drug molecule in the interface. In the backend, more than 17 state-of-the-art DL models generate predictions on important indices that are crucial for a drug's efficacy. Based on these predictions, drug developers can edit the drug molecule and reiterate until satisfaction. MolDesigner can make predictions in real-time with a latency of less than a second.

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