Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Jennifer R. Krumrine"'
Autor:
Michael W. Wood, Dean G. Brown, Shephali Trivedi, Don Mathisen, Mark Sylvester, Xia Wang, John C. Roberts, Zuozhong Peng, Tao Hu, Tiffany N. Hoerter, Magnus Johansson, Donna L. Maier, Tongming Chen, Jennifer R. Krumrine, Ji Jiang, Carla Maciag, Lee T. Hirata, Celina C. Lasota, Anshul Gupta, Deidre E. Wilkins, Frank Liu, Jian Xia, Charles S. Elmore, Evelynjeane J. Sutton, Xiaoping Wang, James B. Campbell, Jerry Cumberledge, Cristobal Alhambra, Dennis J. McCarthy, Elnaz Menhaji-Klotz, Jian Wang, Xiaotian Wen, Paul J. Ciaccio, Clay W Scott
Publikováno v:
Bioorganic & Medicinal Chemistry Letters. 21:3399-3403
Herein we describe the discovery of compounds that are competitive antagonists of the CP101-606 binding site within the NR2B subtype of the NMDA receptor. The compounds identified do not possess phenolic functional groups such as those in ifenprodil
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d39e7b2fa51a028f86ba5dd6fd91511b
https://doi.org/10.1016/j.bmcl.2011.03.117
https://doi.org/10.1016/j.bmcl.2011.03.117
Publikováno v:
The Journal of Chemical Physics. 117:5311-5318
We present here a novel approach to the determination of the interaction between two atoms, each in a 2P electronic state, embedded in a cluster of spherical atoms. The model requires accurate ab initio potential energy curves for the M2 system, for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6428c5bd13bac150f9a71faa8a58fed7
https://doi.org/10.1063/1.1499490
https://doi.org/10.1063/1.1499490
Publikováno v:
The Journal of Chemical Physics. 113:9079-9089
Using path-integral molecular dynamics, we investigate the equilibrium properties of a boron impurity trapped in solid para-hydrogen. Because of its singly filled 2p orbital, the B atom interacts anisotropically with the pH2 molecules in the matrix.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ff88dd6ad80b204f6aaaa587ffa8052
https://doi.org/10.1063/1.1318225
https://doi.org/10.1063/1.1318225
Publikováno v:
Journal of molecular graphicsmodelling. 29(3)
We present a technique for computing activity discriminants of in vitro (pharmacological, DMPK, and safety) assays and the application to the prediction of in vitro activities of proposed synthetic targets during the lead optimization phase of drug d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49d8965f615f4881fadafdfb596e3b5e
https://pubmed.ncbi.nlm.nih.gov/20800520
https://pubmed.ncbi.nlm.nih.gov/20800520
Autor:
Jianwei Liu, Jennifer R. Krumrine, Bernstein Peter Robert, Nugiel David, Daniel Hill, Cynthia D. Sobotka-Briner, Anna Zacco, M. Edward Pierson, James R. Damewood
Publikováno v:
Journal of medicinal chemistry. 53(4)
We describe herein the discovery of novel, de novo designed, 5-HT(1B) receptor antagonists that lack a basic moiety and that provide improved hERG and in vitro phospholipidosis profiles. We used a known 5-HT(1B) antagonist template as our starting po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8626434df01fa83289d48300b27136f
https://pubmed.ncbi.nlm.nih.gov/20088516
https://pubmed.ncbi.nlm.nih.gov/20088516
Autor:
Gaochao Tian, Gerard M. Koether, Rutger H. A. Folmer, Russell C. Mauger, Christopher William Murray, David Aharony, Stefan Geschwindner, Mark Sylvester, James B. Campbell, Karin Kolmodin, Gianni Chessari, Robin Arthur Ellis Carr, Philip D. Edwards, Jennifer R. Krumrine, Miles Stuart Congreve, Lise-Lotte Olsson, Owen Callaghan, Donald Andisik, Nate Spear, Jeffrey S. Albert, Martyn Frederickson, Sahil Patel
Publikováno v:
Journal of medicinal chemistry. 50(24)
Fragment-based lead generation has led to the discovery of a novel series of cyclic amidine-based inhibitors of beta-secretase (BACE-1). Initial fragment hits with an isocytosine core having millimolar potency were identified via NMR affinity screeni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bbd898510f7b80ad1565b5c353853ead
https://pubmed.ncbi.nlm.nih.gov/17985862
https://pubmed.ncbi.nlm.nih.gov/17985862
Publikováno v:
Journal of medicinal chemistry. 48(23)
In large-scale virtual screening (VS) campaigns, data are often computed for millions of compounds to identify leads, but there remains the task of prioritizing VS “hits” for experimental assays and the dilemma of assessing true/false positives.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b79ff606d26d85471768315d8d866082
https://pubmed.ncbi.nlm.nih.gov/16279807
https://pubmed.ncbi.nlm.nih.gov/16279807