Search Results - "Reiling, Stephan"

Theoretical studies on the pyridine-I2 charge-transfer complex. 1. Ab-initio calculations on I2 and pyridine-I2.

Authors: Reiling, Stephan Besnard, Marcel Bopp, Philippe A.

Source: Journal of Physical Chemistry A; June 12 1997, Vol. 101, p4409-4415, 7p

Screenit: Visual Analysis of Cellular Screens.

Authors: Dinkla, Kasper Strobelt, Hendrik Genest, Bryan et al.

Source: IEEE Transactions on Visualization & Computer Graphics; Jan2017, Vol. 23 Issue 1, p591-600, 10p

Identification of optimum computational protocols for modeling the aryl hydrocarbon receptor (AHR) and its interaction with ligands

Authors: Jogalekar, Ashutosh S. Reiling, Stephan Vaz, Roy J.

Source: Bioorganic & Medicinal Chemistry Letters. Nov2010, Vol. 20 Issue 22, p6616-6619. 4p.

Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist.

Authors: Youyong Li Fangqiang Zhu Vaidehi, Nagarajan et al.

Source: Journal of the American Chemical Society; 9/5/2007, Vol. 129 Issue 35, p10720-10731, 12p, 9 Black and White Photographs, 4 Diagrams, 7 Graphs

Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance.

Authors: Bender, Andreas Mussa, Hamse Y. Glen, Robert C. et al.

Source: Journal of Chemical Information & Computer Sciences; Sep2004, Vol. 44 Issue 5, p1708-1718, 11p

A novel computational method for comparing vibrational circular dichroism spectra

Authors: Shen, Jian Zhu, Chengyue Reiling, Stephan et al.

Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Aug2010, Vol. 76 Issue 3/4, p418-422. 5p.

Subjects: Vibrational circular dichroism, Mathematical optimization, Chirality, Infrared spectroscopy, Pinene, Density functionals

Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.

Authors: Vaz, Roy J. Li, Yi Chellaraj, Vinolia et al.

Source: Bioorganic & Medicinal Chemistry Letters. Oct2018, Vol. 28 Issue 19, p3194-3196. 3p.

Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening

Authors: McLean, Larry R. Zhang, Ying Li, Hua et al.

Source: Bioorganic & Medicinal Chemistry Letters. Dec2009, Vol. 19 Issue 23, p6717-6720. 4p.

On the mechanism of microsomal prostaglandin E synthase type-2—A theoretical study of endoperoxide reaction with MeS⁻

Authors: Li, Yi Angelastro, Michael Shimshock, Stephen et al.

Source: Bioorganic & Medicinal Chemistry Letters. Jan2010, Vol. 20 Issue 1, p338-340. 3p.

Dependence on the Pyrimidine Biosynthetic Enzyme DHODH Is a Synthetic Lethal Vulnerability in Mutant KRAS-Driven Cancers.

Authors: Koundinya, Malvika Sudhalter, Judith Courjaud, Albane et al.

Source: Cell Chemical Biology. Jun2018, Vol. 25 Issue 6, p705-717.e11. 1p.

A NMDA-receptor calcium influx assay sensitive to stimulation by glutamate and glycine/D-serine.

Authors: Guo H Camargo LM Yeboah F et al.

Source: Scientific reports [Sci Rep] 2017 Sep 14; Vol. 7 (1), pp. 11608. Date of Electronic Publication: 2017 Sep 14.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

The challenges of in silico contributions to drug metabolism in lead optimization.

Authors: Vaz RJ Zamora I Li Y et al.

Source: Expert opinion on drug metabolism & toxicology [Expert Opin Drug Metab Toxicol] 2010 Jul; Vol. 6 (7), pp. 851-61.

Publication Type: Journal Article; Review

Journal Info: Publisher: Informa Healthcare Country of Publication: England NLM ID: 101228422 Publication Model: Print Cited Medium: Internet ISSN: 1744-7607 (Electronic) Linking ISSN: 17425255 NLM ISO Abbreviation: Expert Opin Drug Metab Toxicol Subsets: MEDLINE

Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier.

Authors: Bender A Mussa HY Glen RC et al.

Source: Journal of chemical information and computer sciences [J Chem Inf Comput Sci] 2004 Jan-Feb; Vol. 44 (1), pp. 170-8.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 7505012 Publication Model: Print Cited Medium: Print ISSN: 0095-2338 (Print) Linking ISSN: 00952338 NLM ISO Abbreviation: J Chem Inf Comput Sci Subsets: PubMed not MEDLINE