Progress towards a public chemogenomic set for protein kinases and a call for contributions.

Autor: David H Drewry, Carrow I Wells, David M Andrews, Richard Angell, Hassan Al-Ali, Alison D Axtman, Stephen J Capuzzi, Jonathan M Elkins, Peter Ettmayer, Mathias Frederiksen, Opher Gileadi, Nathanael Gray, Alice Hooper, Stefan Knapp, Stefan Laufer, Ulrich Luecking, Michael Michaelides, Susanne Müller, Eugene Muratov, R Aldrin Denny, Kumar S Saikatendu, Daniel K Treiber, William J Zuercher, Timothy M Willson

Publikováno v: PLoS ONE, Vol 12, Iss 8, p e0181585 (2017)

Protein kinases are highly tractable targets for drug discovery. However, the biological function and therapeutic potential of the majority of the 500+ human protein kinases remains unknown. We have developed physical and virtual collections of small

Externí odkaz: https://doaj.org/article/ca1842e46c3c4d9282fcf8bc425a50a8

Defining clinical outcome pathways

Autor: Daniel Korn, Andrew J. Thieme, Vinicius M. Alves, Michael Yeakey, Joyce V.V.B. Borba, Stephen J. Capuzzi, Karamarie Fecho, Chris Bizon, Stephen W. Edwards, Rada Chirkova, Christine M. Colvis, Noel T. Southall, Christopher P. Austin, Eugene N. Muratov, Alexander Tropsha

Publikováno v: Drug Discovery Today. 27:1671-1678

Here, we propose a broad concept of 'Clinical Outcome Pathways' (COPs), which are defined as a series of key molecular and cellular events that underlie therapeutic effects of drug molecules. We formalize COPs as a chain of the following events: mole

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9c388f7eb8cbe0ff34e890122094471
https://doi.org/10.1016/j.drudis.2022.02.008

Design, synthesis and evaluation of antiproliferative activity of fluorinated betulinic acid

Autor: Kuo Hsiung Lee, Kan-Yen Hsieh, Masuo Goto, Kang-Po Li, Stephen J. Capuzzi, Jizhen Li, Ying-Chao Zhang, Pei Ling Hsu, Susan L. Morris-Natschke, Ling-Chu Chang

Publikováno v: Bioorganic & Medicinal Chemistry. 27:2871-2882

Betulinic acid (BA), a pentacyclic triterpenoid, exhibits broad spectrum antiproliferative activity, but generally with only modest potency. To improve BA’s pharmacological properties, fluorine was introduced as a single atom at C-2, creating two d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8a3c90c51c104e2cad8ae85fecb6384
https://doi.org/10.1016/j.bmc.2019.05.016

CATMoS: Collaborative Acute Toxicity Modeling Suite

Autor: Tyler Peryea, Ahsan Habib Polash, Alessandra Roncaglioni, Daniel M. Wilson, Warren Casey, Patricia Ruiz, Nathalie Alépée, Sherif Farag, Giovanna J. Lavado, Kimberley M. Zorn, Alexey V. Zakharov, Davide Ballabio, Katrina M. Waters, Risa Sayre, Giuseppe Felice Mangiatordi, Orazio Nicolotti, Nicole Kleinstreuer, Pankaj R. Daga, Sean Ekins, Kamel Mansouri, Liguo Wang, Judy Strickland, Matthew J. Hirn, Sudin Bhattacharya, Dac-Trung Nguyen, Emilio Benfenati, Ignacio J. Tripodi, Amanda K. Parks, Garett Goh, Dennis G. Thomas, Glenn J. Myatt, Prachi Pradeep, Gergely Zahoranszky-Kohalmi, Anton Simeonov, Arthur C. Silva, Grace Patlewicz, Timothy Sheils, Stephen Boyd, Agnes L. Karmaus, Ahmed Sayed, Alex M. Clark, Todd M. Martin, Pavel Karpov, Jeffery M. Gearhart, Robert Rallo, D Allen, Charles Siegel, Zhen Zhang, Zijun Xiao, Alexander Tropsha, Stephen J. Capuzzi, Alexandru Korotcov, Carolina Horta Andrade, Noel Southall, Viviana Consonni, Igor V. Tetko, Jeremy M. Fitzpatrick, Andrew J. Wedlake, Denis Fourches, Zhongyu Wang, Vinicius M. Alves, Eugene N. Muratov, Timothy E. H. Allen, Andrea Mauri, James B. Brown, Alexandre Varnek, Yun Tang, Sanjeeva J. Wijeyesakere, Daniel P. Russo, Cosimo Toma, Christopher M. Grulke, Michael S. Lawless, Domenico Gadaleta, Paritosh Pande, Thomas Hartung, Jonathan M. Goodman, Kristijan Vukovic, Joyce V. Bastos, Daniela Trisciuzzi, Fagen F. Zhang, Domenico Alberga, Thomas Luechtefeld, Dan Marsh, Tyler R. Auernhammer, Shannon M. Bell, Xinhao Li, Brian J. Teppen, F. Lunghini, Sergey Sosnin, Hao Zhu, Feng Gao, Craig Rowlands, Tongan Zhao, R Todeschini, Valery Tkachenko, Francesca Grisoni, Hongbin Yang, Yaroslav Chushak, Maxim V. Fedorov, Heather L. Ciallella, Gilles Marcou

Publikováno v: Environmental Health Perspectives
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2021, 129 (4), pp.047013. ⟨10.1289/EHP8495⟩

BACKGROUND: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f10be9a3f401d14e1b5653e1242ab66
https://www.repository.cam.ac.uk/handle/1810/322114

SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules

Autor: Adam Yasgar, Ganesha Rai, Daniel Korn, Joshua Hochuli, Anton Simeonov, Rodolpho C. Braga, Alexander Tropsha, Alexey V. Zakharov, Stephen J. Capuzzi, Eugene N. Muratov, Vinicius M. Alves, Kyle H. Bowler

Publikováno v: Journal of chemical information and modeling. 60(8)

Small, colloidally aggregating molecules (SCAMs) are the most common source of false positives in high-throughput screening (HTS) campaigns. Although SCAMs can be experimentally detected and suppressed by the addition of detergent in the assay buffer

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99be68aa28367d13ff97d41959f856bb
https://pubmed.ncbi.nlm.nih.gov/32678597