DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.

Journal: Journal of chemical information and modeling
PMID: 38920405

Abstract

Artificial intelligence (AI)-aided drug design has demonstrated unprecedented effects on modern drug discovery, but there is still an urgent need for user-friendly interfaces that bridge the gap between these sophisticated tools and scientists, particularly those who are less computer savvy. Herein, we present DrugFlow, an AI-driven one-stop platform that offers a clean, convenient, and cloud-based interface to streamline early drug discovery workflows. By seamlessly integrating a range of innovative AI algorithms, covering molecular docking, quantitative structure-activity relationship modeling, molecular generation, ADMET (absorption, distribution, metabolism, excretion and toxicity) prediction, and virtual screening, DrugFlow can offer effective AI solutions for almost all crucial stages in early drug discovery, including hit identification and hit/lead optimization. We hope that the platform can provide sufficiently valuable guidance to aid real-word drug design and discovery. The platform is available at https://drugflow.com.

Authors

  • Chao Shen
    Department of Epidemiology, School of Public Health, Soochow University, Suzhou 215123, China.
  • Jianfei Song
    Zhejiang Rehabilitation Medical Center, Hangzhou, China.
  • Chang-Yu Hsieh
    Tencent Quantum Laboratory, Tencent, Shenzhen 518057 Guangdong, P. R. China.
  • Dongsheng Cao
    School of Pharmaceutical Sciences, Central South University, Changsha, China. oriental-cds@163.com.
  • Yu Kang
    College of Pharmaceutical Sciences, Zhejiang University , Hangzhou, Zhejiang 310058, P. R. China.
  • Wenling Ye
    Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China.
  • Zhenxing Wu
  • Jike Wang
    School of Computer Science, Wuhan University, Wuhan, Hubei 430072, China.
  • Odin Zhang
    Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang, China.
  • Xujun Zhang
    Injury Prevention Research Institute, Department of Epidemiology and Biostatistics, School of Public Health, Southeast University, Nanjing, Jiangsu Province, China.
  • Hao Zeng
    European Laboratory for Non Linear Spectroscopy (LENS), University of Florence, 50019 Sesto Fiorentino, Italy.
  • Heng Cai
    Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China.
  • Yu Chen
    State Key Laboratory of Oral Diseases & National Center for Stomatology & National Clinical Center for Oral Diseases, West China Hospital of Stomatology, Sichuan University, Chengdu, Sichuan, China.
  • Linkang Chen
    Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China.
  • Hao Luo
    School of Public Health Sciences, University of Waterloo, Waterloo, ON, Canada.
  • Xinda Zhao
    Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China.
  • Tianye Jian
    Hangzhou Carbonsilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China.
  • Tong Chen
    Centre for Experimental Studies and Research, the first Affiliated Hospital of Kunming Medical University, Kunming, Yunnan, China.
  • Dejun Jiang
    Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058 Zhejiang, P. R. China.
  • Mingyang Wang
    Department of Ultrasound, Tianjin First Central Hospital, NanKai University, Tianjin, 300192, China.
  • Qing Ye
    School of Computer Science and Technology, Wuhan University of Technology, Wuhan 430000, China.
  • Jialu Wu
    Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences and Cancer Center, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Hongyan Du
    Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China.
  • Hui Shi
    Department of Rheumatology and Immunology, Ruijin Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai, China.
  • Yafeng Deng
    Hangzhou Carbonsilicon AI Technology Co., Ltd, Hangzhou 310018, Zhejiang, China.
  • Tingjun Hou
    College of Pharmaceutical Sciences, Zhejiang University , Hangzhou, Zhejiang 310058, China.

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