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

被引：4

作者：

Shen, Chao ^{[1
,2
]}

Song, Jianfei ^{[1
]}

Hsieh, Chang-Yu ^{[1
,2
]}

Cao, Dongsheng ^{[3
]}

Kang, Yu ^{[2
]}

Ye, Wenling ^{[1
]}

Wu, Zhenxing ^{[2
]}

Wang, Jike ^{[2
]}

Zhang, Odin ^{[2
]}

Zhang, Xujun ^{[2
]}

Zeng, Hao ^{[1
]}

Cai, Heng ^{[1
]}

Chen, Yu ^{[1
]}

Chen, Linkang ^{[1
]}

Luo, Hao ^{[1
]}

Zhao, Xinda ^{[1
]}

Jian, Tianye ^{[1
]}

Chen, Tong ^{[1
]}

Jiang, Dejun ^{[2
]}

Wang, Mingyang ^{[2
]}

Ye, Qing ^{[2
]}

Wu, Jialu ^{[2
]}

Du, Hongyan ^{[2
]}

Shi, Hui ^{[1
]}

Deng, Yafeng ^{[1
,4
]}

Hou, Tingjun ^{[1
,2
]}

机构：

[1] Hangzhou Carbonsilicon AI Technol Co Ltd, Hangzhou 310018, Zhejiang, Peoples R China

[2] Zhejiang Univ, Innovat Inst Artificial Intelligence Med, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China

[3] Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410004, Hunan, Peoples R China

[4] Tsinghua Univ, Dept Automat, Beijing 100084, Peoples R China

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2024年 / 64卷 / 14期

基金：

中国国家自然科学基金; 中国博士后科学基金;

关键词：

DOCKING; ACCURATE; OPTIMIZATION; PREDICTION; EFFICIENT; GLIDE;

D O I：

10.1021/acs.jcim.4c00621

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：5381 / 5391

页数：11

共 51 条

[1] The Protein Data Bank
Berman, HM
Westbrook, J
Feng, Z
Gilliland, G
Bhat, TN
Weissig, H
Shindyalov, IN
Bourne, PE
[J]. NUCLEIC ACIDS RESEARCH, 2000, 28 (01) : 235 - 242
[2] Random forests
Breiman, L
[J]. MACHINE LEARNING, 2001, 45 (01) : 5 - 32
[3] Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting
Buterez, David
Janet, Jon Paul
Kiddle, Steven J.
Oglic, Dino
Lio, Pietro
[J]. NATURE COMMUNICATIONS, 2024, 15 (01)
[4] CarsiDock: a deep learning paradigm for accurate protein-ligand docking and screening based on large-scale pre-training
Cai, Heng
Shen, Chao
Jian, Tianye
Zhang, Xujun
Chen, Tong
Han, Xiaoqi
Yang, Zhuo
Dang, Wei
Hsieh, Chang-Yu
Kang, Yu
Pan, Peichen
Ji, Xiangyang
Song, Jianfei
Hou, Tingjun
Deng, Yafeng
[J]. CHEMICAL SCIENCE, 2024, 15 (04) : 1449 - 1471
[5] XGBoost: A Scalable Tree Boosting System
Chen, Tianqi
Guestrin, Carlos
[J]. KDD'16: PROCEEDINGS OF THE 22ND ACM SIGKDD INTERNATIONAL CONFERENCE ON KNOWLEDGE DISCOVERY AND DATA MINING, 2016, : 785 - 794
[6] Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses
Cote, Bernard
Burch, Jason D.
Asante-Appiah, Ernest
Bayly, Chris
Bedard, Leanne
Blouin, Marc
Campeau, Louis-Charles
Cauchon, Elizabeth
Chan, Manuel
Chefson, Amandine
Coulombe, Nathalie
Cromlish, Wanda
Debnath, Smita
Deschenes, Denis
Dupont-Gaudet, Kristina
Falgueyret, Jean-Pierre
Forget, Robert
Gagne, Sebastien
Gauvreau, Danny
Girardin, Melina
Guiral, Sebastien
Langlois, Eric
Li, Chun Sing
Natalie Nguyen
Papp, Rob
Plamondon, Serge
Roy, Amelie
Roy, Stephanie
Seliniotakis, Ria
St-Onge, Miguel
Ouellet, Sephane
Tawa, Paul
Truchon, Jean-Francois
Vacca, Joe
Wrona, Marc
Yan, Youwei
Ducharme, Yves
[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2014, 24 (03) : 917 - 922
[7] Vina-GPU 2.0: Further Accelerating AutoDock Vina and Its Derivatives with Graphics Processing Units
Ding, Ji
Tang, Shidi
Mei, Zheming
Wang, Lingyue
Huang, Qinqin
Hu, Haifeng
Ling, Ming
Wu, Jiansheng
[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (07) : 1982 - 1998
[8] Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
Friesner, RA
Banks, JL
Murphy, RB
Halgren, TA
Klicic, JJ
Mainz, DT
Repasky, MP
Knoll, EH
Shelley, M
Perry, JK
Shaw, DE
Francis, P
Shenkin, PS
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (07) : 1739 - 1749
[9] Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
Friesner, Richard A.
Murphy, Robert B.
Repasky, Matthew P.
Frye, Leah L.
Greenwood, Jeremy R.
Halgren, Thomas A.
Sanschagrin, Paul C.
Mainz, Daniel T.
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 2006, 49 (21) : 6177 - 6196
[10] BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
Gilson, Michael K.
Liu, Tiqing
Baitaluk, Michael
Nicola, George
Hwang, Linda
Chong, Jenny
[J]. NUCLEIC ACIDS RESEARCH, 2016, 44 (D1) : D1045 - D1053

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