共 12 条
[1]
Foundations of data-driven medicinal chemistry
[J].
Bajorath, Juergen
.
FUTURE SCIENCE OA,
2018, 4 (08)

Bajorath, Juergen
论文数: 0 引用数: 0
h-index: 0
机构:
Rhein Friedrich Wilhelms Univ, Dept Life Sci Informat, B IT, LIMES Program Unit Chem Biol & Med Chem, Endenicher Allee 19c, D-53115 Bonn, Germany Rhein Friedrich Wilhelms Univ, Dept Life Sci Informat, B IT, LIMES Program Unit Chem Biol & Med Chem, Endenicher Allee 19c, D-53115 Bonn, Germany
[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

Bajorath, Jurgen
论文数: 0 引用数: 0
h-index: 0

Kearnes, Steven
论文数: 0 引用数: 0
h-index: 0

Walters, W. Patrick
论文数: 0 引用数: 0
h-index: 0

Meanwell, Nicholas A.
论文数: 0 引用数: 0
h-index: 0

Georg, Gunda I.
论文数: 0 引用数: 0
h-index: 0

Wang, Shaomeng
论文数: 0 引用数: 0
h-index: 0
[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

Chen, Hongming
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden

Engkvist, Ola
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden

Wang, Yinhai
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca, Innovat Med & Early Dev Biotech Unit, Discovery Sci, Quantitat Biol, Unit 310,Cambridge Sci Pk,Milton Rd, Cambridge CB4 0WG, England AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden

Olivecrona, Marcus
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden

Blaschke, Thomas
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden AstraZeneca R&D Gothenburg, Innovat Med & Early Dev Biotech Unit, Hit Discovery, Discovery Sci, S-43183 Molndal, Sweden
[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

Provost, Foster
论文数: 0 引用数: 0
h-index: 0
机构:
NYU, Leonard N Stern Sch Business, New York, NY 10012 USA NYU, Leonard N Stern Sch Business, New York, NY 10012 USA

Fawcett, Tom
论文数: 0 引用数: 0
h-index: 0
机构:
Data Scientists LLC, New York, NY USA
Data Scientists LLC, Mountain View, CA USA NYU, Leonard N Stern Sch Business, New York, NY 10012 USA
[7]
Stop explaining black box machine learning models for high stakes decisions and use interpretable models instead
[J].
Rudin, Cynthia
.
NATURE MACHINE INTELLIGENCE,
2019, 1 (05)
:206-215

论文数: 引用数:
h-index:
机构:
[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

论文数: 引用数:
h-index:
机构:

Probst, Daniel
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Bern, Dept Chem & Biochem, Bern, Switzerland IBM Res Europe, Ruschlikon, Switzerland

Vaucher, Alain C.
论文数: 0 引用数: 0
h-index: 0
机构:
IBM Res Europe, Ruschlikon, Switzerland IBM Res Europe, Ruschlikon, Switzerland

Nair, Vishnu H.
论文数: 0 引用数: 0
h-index: 0
机构:
IBM Res Europe, Ruschlikon, Switzerland IBM Res Europe, Ruschlikon, Switzerland

Kreutter, David
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Bern, Dept Chem & Biochem, Bern, Switzerland IBM Res Europe, Ruschlikon, Switzerland

Laino, Teodoro
论文数: 0 引用数: 0
h-index: 0
机构:
IBM Res Europe, Ruschlikon, Switzerland IBM Res Europe, Ruschlikon, Switzerland

Reymond, Jean-Louis
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Bern, Dept Chem & Biochem, Bern, Switzerland IBM Res Europe, Ruschlikon, Switzerland
[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-+

Stokes, Jonathan M.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA
MIT, Machine Learning Pharmaceut Discovery & Synth Con, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Yang, Kevin
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Machine Learning Pharmaceut Discovery & Synth Con, 77 Massachusetts Ave, Cambridge, MA 02139 USA
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Swanson, Kyle
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Machine Learning Pharmaceut Discovery & Synth Con, 77 Massachusetts Ave, Cambridge, MA 02139 USA
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Jin, Wengong
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Machine Learning Pharmaceut Discovery & Synth Con, 77 Massachusetts Ave, Cambridge, MA 02139 USA
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Cubillos-Ruiz, Andres
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA
Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Donghia, Nina M.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

MacNair, Craig R.
论文数: 0 引用数: 0
h-index: 0
机构:
McMaster Univ, Michael G DeGroote Inst Infect Dis Res, Dept Biochem & Biomed Sci, Hamilton, ON L8N 3Z5, Canada MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

French, Shawn
论文数: 0 引用数: 0
h-index: 0
机构:
McMaster Univ, Michael G DeGroote Inst Infect Dis Res, Dept Biochem & Biomed Sci, Hamilton, ON L8N 3Z5, Canada MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Carfrae, Lindsey A.
论文数: 0 引用数: 0
h-index: 0
机构:
McMaster Univ, Michael G DeGroote Inst Infect Dis Res, Dept Biochem & Biomed Sci, Hamilton, ON L8N 3Z5, Canada MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Bloom-Ackerman, Zohar
论文数: 0 引用数: 0
h-index: 0
机构:
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA
Harvard Med Sch, Dept Genet, Boston, MA 02115 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Tran, Victoria M.
论文数: 0 引用数: 0
h-index: 0
机构:
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Chiappino-Pepe, Anush
论文数: 0 引用数: 0
h-index: 0
机构:
Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA
Harvard Med Sch, Dept Genet, Boston, MA 02115 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Badran, Ahmed H.
论文数: 0 引用数: 0
h-index: 0
机构:
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Andrews, Ian W.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA
Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Chory, Emma J.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Church, George M.
论文数: 0 引用数: 0
h-index: 0
机构:
Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA
Harvard Med Sch, Dept Genet, Boston, MA 02115 USA
Harvard MIT Program Hlth Sci & Technol, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Brown, Eric D.
论文数: 0 引用数: 0
h-index: 0
机构:
McMaster Univ, Michael G DeGroote Inst Infect Dis Res, Dept Biochem & Biomed Sci, Hamilton, ON L8N 3Z5, Canada MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Jaakkola, Tommi S.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Machine Learning Pharmaceut Discovery & Synth Con, 77 Massachusetts Ave, Cambridge, MA 02139 USA
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Barzilay, Regina
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Machine Learning Pharmaceut Discovery & Synth Con, 77 Massachusetts Ave, Cambridge, MA 02139 USA
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA
MIT, Abdul Latif Jameel Clin Machine Learning Hlth, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA

Collins, James J.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
Broad Inst MIT & Harvard, Cambridge, MA 02142 USA
Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA
Harvard MIT Program Hlth Sci & Technol, Cambridge, MA 02139 USA
MIT, Abdul Latif Jameel Clin Machine Learning Hlth, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Inst Med Engn & Sci, Synthet Biol Ctr, Dept Biol Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA
[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

Struble, Thomas J.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Alvarez, Juan C.
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Brown, Scott P.
论文数: 0 引用数: 0
h-index: 0
机构:
Sunovion Pharmaceut Inc, Marlborough, MA 01752 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Chytil, Milan
论文数: 0 引用数: 0
h-index: 0
机构:
Sunovion Pharmaceut Inc, Marlborough, MA 01752 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Cisar, Justin
论文数: 0 引用数: 0
h-index: 0
机构:
Janssen Res & Dev LLC, Spring House, PA 19477 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

DesJarlais, Renee L.
论文数: 0 引用数: 0
h-index: 0
机构:
Janssen Res & Dev LLC, Spring House, PA 19477 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Engkvist, Ola
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca, Hit Discovery, Discovery Sci, R&D, S-43183 Molndal, Sweden MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Frank, Scott A.
论文数: 0 引用数: 0
h-index: 0
机构:
Eli Lilly & Co, Indianapolis, IN 46285 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Greve, Daniel R.
论文数: 0 引用数: 0
h-index: 0
机构:
LEO Pharma AS, DK-2750 Ballerup, Denmark MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Griffin, Daniel J.
论文数: 0 引用数: 0
h-index: 0
机构:
Amgen Inc, Cambridge, MA 02141 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Hou, Xinjun
论文数: 0 引用数: 0
h-index: 0
机构:
Pfizer Inc, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Johannes, Jeffrey W.
论文数: 0 引用数: 0
h-index: 0
机构:
AstraZeneca, Med Chem, Early Oncol, Oncol R&D, Boston, MA 02451 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Kreatsoulas, Constantine
论文数: 0 引用数: 0
h-index: 0
机构:
GlaxoSmithKline, Collegeville, PA 19426 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Lahue, Brian
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Mathea, Miriam
论文数: 0 引用数: 0
h-index: 0
机构:
BASF SE, D-67056 Ludwigshafen, Germany MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Mogk, Georg
论文数: 0 引用数: 0
h-index: 0
机构:
Bayer GmbH, D-51368 Leverkusen, Germany MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Nicolaou, Christos A.
论文数: 0 引用数: 0
h-index: 0
机构:
Eli Lilly & Co, Indianapolis, IN 46285 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Palmer, Andrew D.
论文数: 0 引用数: 0
h-index: 0
机构:
BASF SE, D-67056 Ludwigshafen, Germany MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Price, Daniel J.
论文数: 0 引用数: 0
h-index: 0
机构:
GlaxoSmithKline, Collegeville, PA 19426 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Robinson, Richard, I
论文数: 0 引用数: 0
h-index: 0
机构:
Novartis Inst BioMed Res, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Salentin, Sebastian
论文数: 0 引用数: 0
h-index: 0
机构:
BASF SE, D-67056 Ludwigshafen, Germany MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Xing, Li
论文数: 0 引用数: 0
h-index: 0
机构:
WuXi AppTec, Cambridge, MA 02142 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Jaakkola, Tommi
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Green, William H.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Barzilay, Regina
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Comp Sci & Artificial Intelligence Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Coley, Connor W.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA

Jensen, Klays F.
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT, Dept Chem Engn, Cambridge, MA 02139 USA