State-of-the-art of artificial intelligence in medicinal chemistry

被引:21
作者
Bajorath, Jurgen [1 ]
机构
[1] Rhein Friedrich Wilhelms Univ, Dept Life Sci Informat & Data Sci, Unit Chem Biol & Med Chem, B IT,LIMES Program, Friedrich Hirzebruch Allee 6, D-53115 Bonn, Germany
关键词
artificial intelligence; big data; chemical reaction modeling; compound design; machine learning; medicinal chemistry; property prediction; small data;
D O I
10.2144/fsoa-2021-0030
中图分类号
R-3 [医学研究方法]; R3 [基础医学];
学科分类号
1001 ;
摘要
[No abstract available]
引用
收藏
页数:4
相关论文
共 12 条
[1]   Foundations of data-driven medicinal chemistry [J].
Bajorath, Juergen .
FUTURE SCIENCE OA, 2018, 4 (08)
[2]   Artificial Intelligence in Drug Discovery: Into the Great Wide Open [J].
Bajorath, Jurgen ;
Kearnes, Steven ;
Walters, W. Patrick ;
Meanwell, Nicholas A. ;
Georg, Gunda I. ;
Wang, Shaomeng .
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 63 (16) :8651-8652
[3]  
Bort W., 2021, SCI REP-UK, V11, P1
[4]   The rise of deep learning in drug discovery [J].
Chen, Hongming ;
Engkvist, Ola ;
Wang, Yinhai ;
Olivecrona, Marcus ;
Blaschke, Thomas .
DRUG DISCOVERY TODAY, 2018, 23 (06) :1241-1250
[5]  
Hu Y, 2017, FUTUR SCI OA, V3, DOI 10.4155/fsoa-2017-0001
[6]   DATA SCIENCE AND ITS RELATIONSHIP TO BIG DATA AND DATA-DRIVEN DECISION MAKING [J].
Provost, Foster ;
Fawcett, Tom .
BIG DATA, 2013, 1 (01) :51-59
[8]   Mapping the space of chemical reactions using attention-based neural networks [J].
Schwaller, Philippe ;
Probst, Daniel ;
Vaucher, Alain C. ;
Nair, Vishnu H. ;
Kreutter, David ;
Laino, Teodoro ;
Reymond, Jean-Louis .
NATURE MACHINE INTELLIGENCE, 2021, 3 (02) :144-152
[9]   A Deep Learning Approach to Antibiotic Discovery [J].
Stokes, Jonathan M. ;
Yang, Kevin ;
Swanson, Kyle ;
Jin, Wengong ;
Cubillos-Ruiz, Andres ;
Donghia, Nina M. ;
MacNair, Craig R. ;
French, Shawn ;
Carfrae, Lindsey A. ;
Bloom-Ackerman, Zohar ;
Tran, Victoria M. ;
Chiappino-Pepe, Anush ;
Badran, Ahmed H. ;
Andrews, Ian W. ;
Chory, Emma J. ;
Church, George M. ;
Brown, Eric D. ;
Jaakkola, Tommi S. ;
Barzilay, Regina ;
Collins, James J. .
CELL, 2020, 180 (04) :688-+
[10]   Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis [J].
Struble, Thomas J. ;
Alvarez, Juan C. ;
Brown, Scott P. ;
Chytil, Milan ;
Cisar, Justin ;
DesJarlais, Renee L. ;
Engkvist, Ola ;
Frank, Scott A. ;
Greve, Daniel R. ;
Griffin, Daniel J. ;
Hou, Xinjun ;
Johannes, Jeffrey W. ;
Kreatsoulas, Constantine ;
Lahue, Brian ;
Mathea, Miriam ;
Mogk, Georg ;
Nicolaou, Christos A. ;
Palmer, Andrew D. ;
Price, Daniel J. ;
Robinson, Richard, I ;
Salentin, Sebastian ;
Xing, Li ;
Jaakkola, Tommi ;
Green, William H. ;
Barzilay, Regina ;
Coley, Connor W. ;
Jensen, Klays F. .
JOURNAL OF MEDICINAL CHEMISTRY, 2020, 63 (16) :8667-8682