Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Deborah A. Loughney"'
Autor:
C. David Sherrill, Stephen R. Johnson, Daniel L. Cheney, Brian L. Claus, Derek P. Metcalf, Steven A. Spronk, Deborah A. Loughney, Alexios Koutsoukas
Publikováno v:
The Journal of Chemical Physics. 152:074103
Accurate prediction of intermolecular interaction energies is a fundamental challenge in electronic structure theory due to their subtle character and small magnitudes relative to total molecular energies. Symmetry adapted perturbation theory (SAPT)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88fc8c9883cd0b9df098f276c969f4c3
https://doi.org/10.1063/1.5142636
https://doi.org/10.1063/1.5142636
Autor:
Richard A. Lewis, Renee L. DesJarlais, Deborah A. Loughney, Catherine E. Peishoff, Georgia B. McGaughey, Herman van Vlijmen, Alan C. Cheng, Bradley Sherborne, Clara D. Christ, Eric S. Manas, José S. Duca, Veerabahu Shanmugasundaram
Publikováno v:
Journal of Computer-Aided Molecular Design. 30:1139-1141
In May and August, 2016, several pharmaceutical companies convened to discuss and compare experiences with Free Energy Perturbation (FEP). This unusual synchronization of interest was prompted by Schrodinger’s FEP+ implementation and offered the op
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f5130595b71f8e22f6aa8f7c5bd2ba1
https://doi.org/10.1007/s10822-016-9996-y
https://doi.org/10.1007/s10822-016-9996-y
Autor:
Wayne Vaccaro, Jonathan Lippy, Mark A. Hermsmeier, Shana L. Posy, Gordon Todderud, Deborah A. Loughney, Karl-Heinz Ott, George L. Trainor, Stephen R. Johnson
Publikováno v:
Journal of Medicinal Chemistry. 54:54-66
A kinome-wide selectivity screen of >20000 compounds with a rich representation of many structural classes has been completed. Analysis of the selectivity patterns for each class shows that a broad spectrum of structural scaffolds can achieve specifi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c75ac78444e3545c5edfe822c0dab090
https://doi.org/10.1021/jm101195a
https://doi.org/10.1021/jm101195a
Publikováno v:
Journal of Medicinal Chemistry. 36:3674-3685
Compounds comprising a series of 7-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5- dihydroxy-6-heptenoic acid sodium salts (18) were synthesized and tested for their ability to inhibit HMG-CoA reductase in a partially purified enzyme pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e40e3a51564149fce31cf8e2a93b974
https://doi.org/10.1021/jm00075a024
https://doi.org/10.1021/jm00075a024
Publikováno v:
Drug discovery today. 16(13-14)
With the financial and productivity challenges currently facing the pharmaceutical industry, there is constant pressure to justify resources and improve efficiency. With process-driven activities, understanding the contribution of these resources is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::feb18254f95e1f47adf21c34fed0147e
https://pubmed.ncbi.nlm.nih.gov/22406695
https://pubmed.ncbi.nlm.nih.gov/22406695
Autor:
Andrew J. Tebben, Joyce Dickey, Ramesh Padmanabha, Kim Esposito, Stephen R. Johnson, Wayne Vaccaro, Mark A. Hermsmeier, Michael R. Lawrence, Deborah A. Loughney, Angela Cacace, Victoria Wong, Michael A. Poss, Kristen Pike
Publikováno v:
Journal of biomolecular screening. 12(2)
Among the several goals of a high-throughput screening campaign is the identification of as many active chemotypes as possible for further evaluation. Often, however, the number of concentration response curves (e.g., IC(50)s or K(i)s) that can be co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d88845663808f3e69b0c7ce4c938f770
https://pubmed.ncbi.nlm.nih.gov/17272827
https://pubmed.ncbi.nlm.nih.gov/17272827
Autor:
Karnail S. Atwal, Deborah A. Loughney, Xing Chen, Shaobin Zhuang, Cort S. Madsen, Natesan Murugesan, Khehyong Ngu, Robert Zahler, John E. Macor, Wen Liu, Leena Fadnis, Donald W. Combs, David S. Weinstein, Doree F. Sitkoff, Feng-Lai Wang, Charles M. Langevine, Zhengxiang Gu, Saleem Ahmad
Publikováno v:
Bioorganicmedicinal chemistry letters. 15(5)
A series of inhibitors of mammalian 15-lipoxygenase based on tryptamine and homotryptamine scaffolds is described. Compounds with aryl substituents at C-2 of the indole core of tryptamine and homotryptamine sulfonamides (e.g., 37a-p) proved to be pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fca8caa784d8de61b229b70b22ddf80
https://pubmed.ncbi.nlm.nih.gov/15713402
https://pubmed.ncbi.nlm.nih.gov/15713402
Autor:
Patricia A. McDonnell, Deborah A. Loughney, Gary W. Caldwell, John F. Barrett, Gregory C. Leo, Brent L. Podlogar
Publikováno v:
Journal of medicinal chemistry. 40(21)
A practical combination of comparative modeling and NMR spectroscopy was used to generate a three-dimensional structure of the response regulator protein, Spo0F. The backbone structure obtained compares to the Spo0F Y13S mutant X-ray structure with a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::264671d13f6c7867c556504c11972888
https://pubmed.ncbi.nlm.nih.gov/9341920
https://pubmed.ncbi.nlm.nih.gov/9341920
Autor:
Elizabeth A. Malloy, Jerold J. Jordan, Keith T. Demarest, Deborah A. Loughney, Charles F. Schwender, Scott A. Beers
Publikováno v:
Bioorganicmedicinal chemistry. 4(10)
Further investigation of the structural requirements of a series of benzylphosphonic acid inhibitors of human prostatic acid phosphatase has led to the highly potent series of alpha-aminobenzylphosphonic acids. The alpha-benzylaminobenzylphosphonic a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a23ed6f08d51f07d83021d6256249ce
https://pubmed.ncbi.nlm.nih.gov/8931939
https://pubmed.ncbi.nlm.nih.gov/8931939
Autor:
Shana L. Posy, Mark A. Hermsmeier, Wayne Vaccaro, Karl-Heinz Ott, Gordon Todderud, Jonathan S. Lippy, George L. Trainor, Deborah A. Loughney, Stephen R. Johnson
Publikováno v:
Journal of Medicinal Chemistry; Jan2011, Vol. 54 Issue 1, p54-66, 13p