`

Timezone: »

 
Demonstration
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

Tue Dec 08 07:20 AM -- 07:40 AM & Wed Dec 09 07:20 AM -- 07:40 AM (PST) @ None
Event URL: http://deeppurpose.sunlab.org/ »

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.

Author Information

Kexin Huang (Harvard University)
Tianfan Fu (Georgia Institute of Technology)
Dawood Khan (Gradio)
Ali Abid (Gradio)
Ali Abdalla (Gradio)
Abubaker Abid (Gradio)
Lucas Glass (IQVIA)
Marinka Zitnik (Harvard University)
Cao Xiao (Iqvia)
Jimeng Sun (University of Illinois Urbana-Champaign)

More from the Same Authors

  • 2021 : Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development »
    Kexin Huang · Tianfan Fu · Wenhao Gao · Yue Zhao · Yusuf Roohani · Jure Leskovec · Connor Coley · Cao Xiao · Jimeng Sun · Marinka Zitnik
  • 2021 Workshop: AI for Science: Mind the Gaps »
    Payal Chandak · Yuanqi Du · Tianfan Fu · Wenhao Gao · Kexin Huang · Shengchao Liu · Ziming Liu · Gabriel Spadon · Max Tegmark · Hanchen Wang · Adrian Weller · Max Welling · Marinka Zitnik
  • 2020 Poster: Open Graph Benchmark: Datasets for Machine Learning on Graphs »
    Weihua Hu · Matthias Fey · Marinka Zitnik · Yuxiao Dong · Hongyu Ren · Bowen Liu · Michele Catasta · Jure Leskovec
  • 2020 Poster: Graph Meta Learning via Local Subgraphs »
    Kexin Huang · Marinka Zitnik
  • 2020 Spotlight: Open Graph Benchmark: Datasets for Machine Learning on Graphs »
    Weihua Hu · Matthias Fey · Marinka Zitnik · Yuxiao Dong · Hongyu Ren · Bowen Liu · Michele Catasta · Jure Leskovec
  • 2020 Poster: GNNGuard: Defending Graph Neural Networks against Adversarial Attacks »
    Xiang Zhang · Marinka Zitnik
  • 2020 Poster: Subgraph Neural Networks »
    Emily Alsentzer · Samuel Finlayson · Michelle Li · Marinka Zitnik
  • 2019 : Coffee/Poster session 2 »
    Xingyou Song · Puneet Mangla · David Salinas · Zhenxun Zhuang · Leo Feng · Shell Xu Hu · Raul Puri · Wesley Maddox · Aniruddh Raghu · Prudencio Tossou · Mingzhang Yin · Ishita Dasgupta · Kangwook Lee · Ferran Alet · Zhen Xu · Jörg Franke · James Harrison · Jonathan Warrell · Guneet Dhillon · Arber Zela · Xin Qiu · Julien Niklas Siems · Russell Mendonca · Louis Schlessinger · Jeffrey Li · Georgiana Manolache · Debojyoti Dutta · Lucas Glass · Abhishek Singh · Gregor Koehler
  • 2019 : Lunch break and poster »
    Felix Sattler · Khaoula El Mekkaoui · Neta Shoham · Cheng Hong · Florian Hartmann · Boyue Li · Daliang Li · Sebastian Caldas Rivera · Jianyu Wang · Kartikeya Bhardwaj · Tribhuvanesh Orekondy · YAN KANG · Dashan Gao · Mingshu Cong · Xin Yao · Songtao Lu · JIAHUAN LUO · Shicong Cen · Peter Kairouz · Yihan Jiang · Tzu Ming Hsu · Aleksei Triastcyn · Yang Liu · Ahmed Khaled Ragab Bayoumi · Zhicong Liang · Boi Faltings · Seungwhan Moon · Suyi Li · Tao Fan · Tianchi Huang · Chunyan Miao · Hang Qi · Matthew Brown · Lucas Glass · Junpu Wang · Wei Chen · Radu Marculescu · tomer avidor · Xueyang Wu · Mingyi Hong · Ce Ju · John Rush · Ruixiao Zhang · Youchi ZHOU · Françoise Beaufays · Yingxuan Zhu · Lei Xia