共 66 条
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Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure-Activity Relationship Models?
[J].
Sheridan, Robert P.
;
Karnachi, Prabha
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Tudor, Matthew
;
Xu, Yuting
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Liaw, Andy
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Shah, Falgun
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Cheng, Alan C.
;
Joshi, Elizabeth
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Glick, Meir
;
Alvarez, Juan
.
JOURNAL OF CHEMICAL INFORMATION AND MODELING,
2020, 60 (04)
:1969-1982

Sheridan, Robert P.
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Karnachi, Prabha
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Tudor, Matthew
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, West Point, PA 19486 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Xu, Yuting
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Biometr Res, Rahway, NJ 07065 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Liaw, Andy
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Biometr Res, Rahway, NJ 07065 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Shah, Falgun
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, West Point, PA 19486 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Cheng, Alan C.
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, San Francisco, CA 94080 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Joshi, Elizabeth
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Pharmacokinet Pharmacodynam & Drug Metab, West Point, PA 19486 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Glick, Meir
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, Boston, MA 02115 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA

Alvarez, Juan
论文数: 0 引用数: 0
h-index: 0
机构:
Merck & Co Inc, Computat & Struct Chem, Boston, MA 02115 USA Merck & Co Inc, Computat & Struct Chem, Kenilworth, NJ 07033 USA
[62]
TABLE FOR ESTIMATING THE GOODNESS OF FIT OF EMPIRICAL DISTRIBUTIONS
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SMIRNOV, N
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ANNALS OF MATHEMATICAL STATISTICS,
1948, 19 (02)
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SMIRNOV, N
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[63]
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction
[J].
Stepniewska-Dziubinska, Marta M.
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Zielenkiewicz, Piotr
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Siedlecki, Pawel
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BIOINFORMATICS,
2018, 34 (21)
:3666-3674

Stepniewska-Dziubinska, Marta M.
论文数: 0 引用数: 0
h-index: 0
机构:
Polish Acad Sci, Inst Biochem & Biophys, PL-02106 Warsaw, Poland Polish Acad Sci, Inst Biochem & Biophys, PL-02106 Warsaw, Poland

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[64]
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
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Struble, Thomas J.
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Alvarez, Juan C.
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Brown, Scott P.
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Chytil, Milan
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Cisar, Justin
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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
[65]
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
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Wang, Lingle
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Wu, Yujie
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Deng, Yuqing
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Kim, Byungchan
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Pierce, Levi
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Krilov, Goran
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Lupyan, Dmitry
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Robinson, Shaughnessy
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Dahlgren, Markus K.
;
Greenwood, Jeremy
;
Romero, Donna L.
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Masse, Craig
;
Knight, Jennifer L.
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Steinbrecher, Thomas
;
Beuming, Thijs
;
Damm, Wolfgang
;
Harder, Ed
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Sherman, Woody
;
Brewer, Mark
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Wester, Ron
;
Murcko, Mark
;
Frye, Leah
;
Farid, Ramy
;
Lin, Teng
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Mobley, David L.
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Jorgensen, William L.
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Berne, Bruce J.
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Friesner, Richard A.
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Abel, Robert
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
2015, 137 (07)
:2695-2703

Wang, Lingle
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Wu, Yujie
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Deng, Yuqing
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Kim, Byungchan
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Pierce, Levi
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Krilov, Goran
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Lupyan, Dmitry
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Robinson, Shaughnessy
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Dahlgren, Markus K.
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Greenwood, Jeremy
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Romero, Donna L.
论文数: 0 引用数: 0
h-index: 0
机构:
Nimbus Discovery, Cambridge, MA 02141 USA Schrodinger Inc, New York, NY 10036 USA

Masse, Craig
论文数: 0 引用数: 0
h-index: 0
机构:
Nimbus Discovery, Cambridge, MA 02141 USA Schrodinger Inc, New York, NY 10036 USA

Knight, Jennifer L.
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Steinbrecher, Thomas
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Beuming, Thijs
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Damm, Wolfgang
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Harder, Ed
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Sherman, Woody
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Brewer, Mark
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Wester, Ron
论文数: 0 引用数: 0
h-index: 0
机构:
Nimbus Discovery, Cambridge, MA 02141 USA Schrodinger Inc, New York, NY 10036 USA

Murcko, Mark
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Frye, Leah
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Farid, Ramy
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Lin, Teng
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA

Mobley, David L.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Calif Irvine, Dept Pharmaceut Sci, Irvine, CA 92697 USA
Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA Schrodinger Inc, New York, NY 10036 USA

Jorgensen, William L.
论文数: 0 引用数: 0
h-index: 0
机构:
Yale Univ, Dept Chem, New Haven, CT 06520 USA Schrodinger Inc, New York, NY 10036 USA

Berne, Bruce J.
论文数: 0 引用数: 0
h-index: 0
机构:
Columbia Univ, Dept Chem, New York, NY 10027 USA Schrodinger Inc, New York, NY 10036 USA

Friesner, Richard A.
论文数: 0 引用数: 0
h-index: 0
机构:
Columbia Univ, Dept Chem, New York, NY 10027 USA Schrodinger Inc, New York, NY 10036 USA

Abel, Robert
论文数: 0 引用数: 0
h-index: 0
机构:
Schrodinger Inc, New York, NY 10036 USA Schrodinger Inc, New York, NY 10036 USA
[66]
Performance of machine-learning scoring functions in structure-based virtual screening
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Wojcikowski, Maciej
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Ballester, Pedro J.
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Siedlecki, Pawel
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SCIENTIFIC REPORTS,
2017, 7

Wojcikowski, Maciej
论文数: 0 引用数: 0
h-index: 0
机构:
Inst Biochem & Biophys PAS, Pawinskiego 5a, PL-106 Warsaw, Poland Inst Biochem & Biophys PAS, Pawinskiego 5a, PL-106 Warsaw, Poland

Ballester, Pedro J.
论文数: 0 引用数: 0
h-index: 0
机构:
INSERM, CRCM, F-13009 Marseille, France
CNRS, UMR7258, F-13009 Marseille, France
Inst Paoli Calmettes, F-13009 Marseille, France
Aix Marseille Univ, UM 105, F-13284 Marseille, France Inst Biochem & Biophys PAS, Pawinskiego 5a, PL-106 Warsaw, Poland

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