Výsledky vyhledávání - "Raymond J. Unwalla"

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations

Autor: Brajesh K. Rai, Meihua Tu, Raymond J. Unwalla, Vishnu Sresht, Gregory A. Bakken, Alan M. Mathiowetz, Qingyi Yang

Publikováno v: Journal of chemical information and modeling. 59(10)

The energetics of rotation around single bonds (torsions) is a key determinant of the three-dimensional shape that druglike molecules adopt in solution, the solid state, and in different biological environments, which in turn defines their unique phy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dba9b46099e4b9d7265a57ea70879bde
https://pubmed.ncbi.nlm.nih.gov/31573196

Zobrazit plný text záznamu

Exploratory analysis of chemical structure, bacterial mutagenicity and rodent tumorigenicity

Autor: Raymond J Unwalla, S. Stanley Young, J.W. Kosh, Salvatore Profeta

Publikováno v: Chemometrics and Intelligent Laboratory Systems. 37:115-124

There are a great number of chemical compounds in use by humans and there are very limited resources for testing those compounds for potential toxicity. We conduct an exploratory analysis of molecular features to determine if molecular features can b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b4e39a09af8cf4ab93d372a3de3191b2
https://doi.org/10.1016/s0169-7439(97)00011-7

Zobrazit plný text záznamu

Discovery of a novel mechanism of steroid receptor antagonism: WAY-255348 modulates progesterone receptor cellular localization and promoter interactions

Autor: Matthew R. Yudt, Elizabeth Haglund, Scott A. Jelinsky, Louise A. Russo, Sunil Nagpal, Andrew Fensome, Raymond J. Unwalla, Jeffrey Cohen, Thomas J. Berrodin, Zhiming Zhang, Debra Ellis, Richard C. Winneker, Neil Cooch, Jay Wrobel

Publikováno v: Biochemical pharmacology. 82(11)

WAY-255348 is a potent nonsteroidal progesterone receptor (PR) antagonist previously characterized in rodents and nonhuman primates. This report describes the novel mechanism by which WAY-255348 inhibits the activity of progesterone. Most PR antagoni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee348b00592832e229bebee9ba5b587d
https://pubmed.ncbi.nlm.nih.gov/21854761

Zobrazit plný text záznamu

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

Autor: Li Di, Yongbo Hu, Raymond J. Unwalla, Christine Humblet, R. Aldrin Denny, Jack A. Bikker

Publikováno v: Journal of computer-aided molecular design. 24(1)

High throughput microsomal stability assays have been widely implemented in drug discovery and many companies have accumulated experimental measurements for thousands of compounds. Such datasets have been used to develop in silico models to predict m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92643fedab94061a1d9f8598c3a33a29
https://pubmed.ncbi.nlm.nih.gov/19937264

Zobrazit plný text záznamu

Chlorosilanes: Development and application of MM2 force field parameters

Autor: Raymond J. Unwalla, Soo Gyeong Cho, Frank K. Cartledge, Salvatore Profeta

Publikováno v: Journal of Computational Chemistry. 10:832-849

The geometries, relative conformational energies, and dipole moments of mono and polychlorosilanes have been calculated using ab initio molecular orbital (MO) theory. Calculations at the HF/3–21G(*) level, with the exception of dipole moments, give

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8ff02d11c7b8c68c1fdddf011f39ed32
https://doi.org/10.1002/jcc.540100606

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání