Machine learning models to predict ligand binding affinity for the orexin 1 receptor

Autor: Vanessa Y. Zhang, Shayna L. O’Connor, William J. Welsh, Morgan H. James

Publikováno v: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100040- (2024)

The orexin 1 receptor (OX1R) is a G-protein coupled receptor that regulates a variety of physiological processes through interactions with the neuropeptides orexin A and B. Selective OX1R antagonists exhibit therapeutic effects in preclinical models

Externí odkaz: https://doaj.org/article/a4e59885beaf4219963705c995b0d978

QSAR-Based Computational Approaches to Accelerate the Discovery of Sigma-2 Receptor (S2R) Ligands as Therapeutic Drugs

Autor: Yangxi Yu, Hiep Dong, Youyi Peng, William J. Welsh

Publikováno v: Molecules, Vol 26, Iss 17, p 5270 (2021)

S2R overexpression is associated with various forms of cancer as well as both neuropsychiatric disorders (e.g., schizophrenia) and neurodegenerative diseases (Alzheimer’s disease: AD). In the present study, three ligand-based methods (QSAR modeling

Externí odkaz: https://doaj.org/article/f31bd6e1cc6343d481b04979858ea5a3

Novel Sigma 1 Receptor Antagonists as Potential Therapeutics for Pain Management

Autor: Youyi Peng, William J. Welsh, Qiang Zhang

Publikováno v: Journal of Medicinal Chemistry

The sigma 1 receptor (S1R) is a molecular chaperone protein located in the endoplasmic reticulum and plasma membranes and has been shown to play important roles in various pathological disorders including pain and, as recently discovered, COVID-19. E

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7883a1a70e2b67e3520321b662bc5371
https://doi.org/10.1021/acs.jmedchem.0c01964

TESS Eclipsing Binary Stars. I. Short-cadence Observations of 4584 Eclipsing Binaries in Sectors 1-26

Autor: Andrej Prša, Angela Kochoska, Kyle E. Conroy, Nora Eisner, Daniel R. Hey, Luc IJspeert, Ethan Kruse, Scott W. Fleming, Cole Johnston, Martti H. Kristiansen, Daryll LaCourse, Danielle Mortensen, Joshua Pepper, Keivan G. Stassun, Guillermo Torres, Michael Abdul-Masih, Joheen Chakraborty, Robert Gagliano, Zhao Guo, Kelly Hambleton, Kyeongsoo Hong, Thomas Jacobs, David Jones, Veselin Kostov, Jae Woo Lee, Mark Omohundro, Jerome A. Orosz, Emma J. Page, Brian P. Powell, Saul Rappaport, Phill Reed, Jeremy Schnittman, Hans Martin Schwengeler, Avi Shporer, Ivan A. Terentev, Andrew Vanderburg, William F. Welsh, Douglas A. Caldwell, John P. Doty, Jon M. Jenkins, David W. Latham, George R. Ricker, Sara Seager, Joshua E. Schlieder, Bernie Shiao, Roland Vanderspek, Joshua N. Winn

Publikováno v: Prša, A, Kochoska, A, Conroy, K E, Eisner, N, Hey, D R, Ijspeert, L, Kruse, E, Fleming, S W, Johnston, C, Kristiansen, M H, Lacourse, D, Mortensen, D, Pepper, J, Stassun, K G, Torres, G, Abdul-Masih, M, Chakraborty, J, Gagliano, R, Guo, Z, Hambleton, K, Hong, K, Jacobs, T, Jones, D, Kostov, V, Lee, J W, Omohundro, M, Orosz, J A, Page, E J, Powell, B P, Rappaport, S, Reed, P, Schnittman, J, Schwengeler, H M, Shporer, A, Terentev, I A, Vanderburg, A, Welsh, W F, Caldwell, D A, Doty, J P, Jenkins, J M, Latham, D W, Ricker, G R, Seager, S, Schlieder, J E, Shiao, B, Vanderspek, R & Winn, J N 2022, ' TESS Eclipsing Binary Stars. I. Short-cadence Observations of 4584 Eclipsing Binaries in Sectors 1-26 ', The Astrophysical Journal Supplement Series, vol. 258, no. 1, 16 . https://doi.org/10.3847/1538-4365/ac324a
Astrophysical Journal Supplement Series, 258, 1, pp. 1-22
Astrophysical Journal Supplement Series, 258, 1-22

In this paper we present a catalog of 4584 eclipsing binaries observed during the first two years (26 sectors) of the TESS survey. We discuss selection criteria for eclipsing binary candidates, detection of hither-to unknown eclipsing systems, determ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3faa14c47d38e0a290e55ee9299c50b8
https://orbit.dtu.dk/en/publications/15aea606-2b4e-4681-b1c4-f933464943c3

Novel virtual screening approach for the discovery of human tyrosinase inhibitors.

Autor: Ni Ai, William J Welsh, Uma Santhanam, Hong Hu, John Lyga

Publikováno v: PLoS ONE, Vol 9, Iss 11, p e112788 (2014)

Tyrosinase is the key enzyme involved in the human pigmentation process, as well as the undesired browning of fruits and vegetables. Compounds inhibiting tyrosinase catalytic activity are an important class of cosmetic and dermatological agents which

Externí odkaz: https://doaj.org/article/ed24431f75634636b30b24af95c62d76