Journal of Medicinal Chemistry, volume 60, issue 18, pages 7863-7875
Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors
朱进一 Zhu Jinyi
1
,
Rebecca A Cuellar
2
,
Norbert Berndt
1
,
Hee Eun Lee
1
,
Sanne H Olesen
1
,
Mathew Martin
1
,
Jeffrey T. Jensen
3
,
Gunda I Georg
2
,
1
Drug
Discovery Department, Moffitt Cancer Center, Tampa, Florida 33612, United States
|
3
Division
of Reproductive and Developmental Science, Oregon National Primate Research Center, Beaverton, Oregon 97006, United States
|
Publication type: Journal Article
Publication date: 2017-09-14
Journal:
Journal of Medicinal Chemistry
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 7.3
ISSN: 00222623, 15204804
Drug Discovery
Molecular Medicine
Abstract
Members of the Wee family of kinases negatively regulate the cell cycle via phosphorylation of CDK1 and are considered potential drug targets. Herein, we investigated the structure–function relationship of human Wee1, Wee2, and Myt1 (PKMYT1). Purified recombinant full-length proteins and kinase domain constructs differed substantially in phosphorylation states and catalytic competency, suggesting complex mechanisms of activation. A series of crystal structures reveal unique features that distinguish Wee1 and Wee2 from Myt1 and establish the structural basis of differential inhibition by the widely used Wee1 inhibitor MK-1775. Kinome profiling and cellular studies demonstrate that, in addition to Wee1 and Wee2, MK-1775 is an equally potent inhibitor of the polo-like kinase PLK1. Several previously unrecognized inhibitors of Wee kinases were discovered and characterized. Combined, the data provide a comprehensive view on the catalytic and structural properties of Wee kinases and a framework for the rational...
Top-30
Citations by journals
|
1
2
3
4
5
6
|
|
|
European Journal of Medicinal Chemistry
6 publications, 8.82%
|
|
|
Journal of Medicinal Chemistry
4 publications, 5.88%
|
|
|
Journal of Biomolecular Structure and Dynamics
4 publications, 5.88%
|
|
|
Cancers
3 publications, 4.41%
|
|
|
Bioorganic and Medicinal Chemistry Letters
3 publications, 4.41%
|
|
|
Molecules
2 publications, 2.94%
|
|
|
ChemMedChem
2 publications, 2.94%
|
|
|
ACS Omega
2 publications, 2.94%
|
|
|
Biochemical Society Transactions
1 publication, 1.47%
|
|
|
Future Medicinal Chemistry
1 publication, 1.47%
|
|
|
International Journal of Molecular Sciences
1 publication, 1.47%
|
|
|
Cells
1 publication, 1.47%
|
|
|
Cellular oncology (Dordrecht)
1 publication, 1.47%
|
|
|
Investigational New Drugs
1 publication, 1.47%
|
|
|
Journal of Nanobiotechnology
1 publication, 1.47%
|
|
|
Journal of Assisted Reproduction and Genetics
1 publication, 1.47%
|
|
|
Journal of Hematology and Oncology
1 publication, 1.47%
|
|
|
BMC Women's Health
1 publication, 1.47%
|
|
|
Structural Chemistry
1 publication, 1.47%
|
|
|
Computational and Structural Biotechnology Journal
1 publication, 1.47%
|
|
|
ACS Medicinal Chemistry Letters
1 publication, 1.47%
|
|
|
Pharmacology and Therapeutics
1 publication, 1.47%
|
|
|
Environmental Research
1 publication, 1.47%
|
|
|
iScience
1 publication, 1.47%
|
|
|
Phytomedicine
1 publication, 1.47%
|
|
|
Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis
1 publication, 1.47%
|
|
|
Biochemical Pharmacology
1 publication, 1.47%
|
|
|
DNA Repair
1 publication, 1.47%
|
|
|
Pharmacological Research
1 publication, 1.47%
|
|
|
Bioorganic and Medicinal Chemistry
1 publication, 1.47%
|
|
|
1
2
3
4
5
6
|
Citations by publishers
|
5
10
15
20
25
|
|
|
Elsevier
21 publications, 30.88%
|
|
|
Springer Nature
8 publications, 11.76%
|
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
7 publications, 10.29%
|
|
|
American Chemical Society (ACS)
7 publications, 10.29%
|
|
|
Wiley
6 publications, 8.82%
|
|
|
Taylor & Francis
6 publications, 8.82%
|
|
|
American Association for Cancer Research (AACR)
2 publications, 2.94%
|
|
|
Frontiers Media S.A.
2 publications, 2.94%
|
|
|
Portland Press
1 publication, 1.47%
|
|
|
Future Medicine
1 publication, 1.47%
|
|
|
Royal Society of Chemistry (RSC)
1 publication, 1.47%
|
|
|
Dove Medical Press
1 publication, 1.47%
|
|
|
Society for the Study of Reproduction
1 publication, 1.47%
|
|
|
Oxford University Press
1 publication, 1.47%
|
|
|
Public Library of Science (PLoS)
1 publication, 1.47%
|
|
|
Cold Spring Harbor Laboratory
1 publication, 1.47%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 1.47%
|
|
|
5
10
15
20
25
|
- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","",""],"datasets":[{"label":"Citations number","data":[2,5,9,9,9,12,15,7],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["2.94","7.35","13.24","13.24","13.24","17.65","22.06","10.29"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["European Journal of Medicinal Chemistry","Journal of Medicinal Chemistry","Journal of Biomolecular Structure and Dynamics","Cancers","Bioorganic and Medicinal Chemistry Letters","Molecules","ChemMedChem","ACS Omega","Biochemical Society Transactions","Future Medicinal Chemistry","International Journal of Molecular Sciences","Cells","Cellular oncology (Dordrecht)","Investigational New Drugs","Journal of Nanobiotechnology","Journal of Assisted Reproduction and Genetics","Journal of Hematology and Oncology","BMC Women's Health","Structural Chemistry","Computational and Structural Biotechnology Journal","ACS Medicinal Chemistry Letters","Pharmacology and Therapeutics","Environmental Research","iScience","Phytomedicine","Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis","Biochemical Pharmacology","DNA Repair","Pharmacological Research","Bioorganic and Medicinal Chemistry"],"ids":[8171,3673,3040,22471,8828,1770,1430,18901,10198,22201,14627,25293,11996,18541,11794,3320,20917,8804,14347,4268,360,22929,5708,6073,5424,5329,20448,13424,4321,1162],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/nUqNrP9GnM1t0BrAIXp1LBodjU8aIJ2Fk4pLfGhZ_medium.webp","\/storage\/images\/resized\/AN2jnDN59NmKaS4CWLHAGstADL2DbnatQScsFA6C_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp"],"datasets":[{"label":"","data":[6,4,4,3,3,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[8.82,5.88,5.88,4.41,4.41,2.94,2.94,2.94,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Elsevier","Springer Nature","Multidisciplinary Digital Publishing Institute (MDPI)","American Chemical Society (ACS)","Wiley","Taylor & Francis","American Association for Cancer Research (AACR)","Frontiers Media S.A.","Portland Press","Future Medicine","Royal Society of Chemistry (RSC)","Dove Medical Press","Society for the Study of Reproduction","Oxford University Press","Public Library of Science (PLoS)","Cold Spring Harbor Laboratory","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[17,8,202,40,11,18,2286,208,801,6949,123,417,2584,19,344,6909,9422],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/cfuVw6XIq2mATDNJdXiose3W8qYbkmaVSpHoP8XL_medium.webp","\/storage\/images\/resized\/4QWA67eqfcfyOiA8Wk7YnqroHFqQbTsmDJUYTCTg_medium.webp","\/storage\/images\/resized\/nUqNrP9GnM1t0BrAIXp1LBodjU8aIJ2Fk4pLfGhZ_medium.webp","\/storage\/images\/resized\/AN2jnDN59NmKaS4CWLHAGstADL2DbnatQScsFA6C_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/wVWp6zaxUsMdR03dYMdOZoesUrVGtNMWkHKByIvT_medium.webp","\/storage\/images\/resized\/OQ7TJyrdS1q8HnKdPSYhEebWzI7q5LxLYiQeWuua_medium.webp","\/storage\/images\/resized\/yNSijlgQghQF53VZuyFLA30CKDe4j3HK74Vtpnxa_medium.webp","\/storage\/images\/resized\/PRGhlgB4OKRltSNtT39eA6wlnOTGRap1QQ6FQHih_medium.webp","\/storage\/images\/resized\/hg4jJjT8wVGtHstBCc0zk465Mg9pLx3G4odCDOqE_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[21,8,7,7,6,6,2,2,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[30.88,11.76,10.29,10.29,8.82,8.82,2.94,2.94,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47,1.47],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartiles":{"type":"bar","data":{"show":true,"labels":[2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,1,0,0,0,0,0,1],"percentage":["0","1.47","0","0","0","0","0","1.47"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,1,3,5,0,3,3,1],"percentage":["0","1.47","4.41","7.35","0","4.41","4.41","1.47"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[2,3,5,4,8,9,12,5],"percentage":["2.94","4.41","7.35","5.88","11.76","13.24","17.65","7.35"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,1,0,1,0,0,0],"percentage":["0","0","1.47","0","1.47","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by SCImago per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartilesWs":{"type":"bar","data":{"show":true,"labels":[2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,1,1,2,0,0,0,0],"percentage":["0","1.47","1.47","2.94","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[2,1,4,4,4,5,5,0],"percentage":["2.94","1.47","5.88","5.88","5.88","7.35","7.35","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,3,3,3,4,7,10,6],"percentage":["0","4.41","4.41","4.41","5.88","10.29","14.71","8.82"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,1,0,1,0,0,1],"percentage":["0","0","1.47","0","1.47","0","0","1.47"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by WoS per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Zhu Jinyi 朱. et al. Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors // Journal of Medicinal Chemistry. 2017. Vol. 60. No. 18. pp. 7863-7875.
GOST all authors (up to 50)
Copy
Zhu Jinyi 朱., Cuellar R. A., Berndt N., Lee H. E., Olesen S. H., Martin M., Jensen J. T., Georg G. I., Schönbrunn E. Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors // Journal of Medicinal Chemistry. 2017. Vol. 60. No. 18. pp. 7863-7875.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jmedchem.7b00996
UR - https://doi.org/10.1021/acs.jmedchem.7b00996
TI - Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors
T2 - Journal of Medicinal Chemistry
AU - Cuellar, Rebecca A
AU - Berndt, Norbert
AU - Lee, Hee Eun
AU - Olesen, Sanne H
AU - Georg, Gunda I
AU - Schönbrunn, Ernst
AU - Zhu Jinyi, 朱进一
AU - Martin, Mathew
AU - Jensen, Jeffrey T.
PY - 2017
DA - 2017/09/14 00:00:00
PB - American Chemical Society (ACS)
SP - 7863-7875
IS - 18
VL - 60
SN - 0022-2623
SN - 1520-4804
ER -
Cite this
BibTex
Copy
@article{2017_Zhu Jinyi,
author = {Rebecca A Cuellar and Norbert Berndt and Hee Eun Lee and Sanne H Olesen and Gunda I Georg and Ernst Schönbrunn and 朱进一 Zhu Jinyi and Mathew Martin and Jeffrey T. Jensen},
title = {Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors},
journal = {Journal of Medicinal Chemistry},
year = {2017},
volume = {60},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/acs.jmedchem.7b00996},
number = {18},
pages = {7863--7875},
doi = {10.1021/acs.jmedchem.7b00996}
}
Cite this
MLA
Copy
Zhu Jinyi, 朱进一, et al. “Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.” Journal of Medicinal Chemistry, vol. 60, no. 18, Sep. 2017, pp. 7863-7875. https://doi.org/10.1021/acs.jmedchem.7b00996.