Search Results - "EKINS, S"

In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling by Ekins, S, Mestres, J, Testa, B

“…Pharmacology over the past 100 years has had a rich tradition of scientists with the ability to form qualitative or semi‐quantitative relations between…”
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In silico pharmacology for drug discovery: applications to targets and beyond by Ekins, S, Mestres, J, Testa, B

“…Computational (in silico) methods have been developed and widely applied to pharmacology hypothesis development and testing. These in silico methods include…”
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Predicting undesirable drug interactions with promiscuous proteins in silico by Ekins, Sean

“…Although computational tools have been used to predict toxic responses resulting from molecules binding either as substrates or inhibitors to proteins, there…”
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In silico approaches to predicting drug metabolism, toxicology and beyond by Ekins, S

“…The discovery and optimization of new drug candidates is becoming increasingly reliant upon the combination of experimental and computational approaches…”
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Cross-reactivity studies and predictive modeling of "Bath Salts" and other amphetamine-type stimulants with amphetamine screening immunoassays by Petrie, M., Lynch, K. L., Ekins, S., Chang, J. S., Goetz, R. J., Wu, A. H. B., Krasowski, M. D.

“…Introduction. The increasing abuse of amphetamine-like compounds presents a challenge for clinicians and clinical laboratories. Although these compounds may be…”
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Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel by Ekins, Sean, Crumb, William J, Sarazan, R Dustan, Wikel, James H, Wrighton, Steven A

“…The protein product of the human ether-a-go-go gene (hERG) is a potassium channel that when inhibited by some drugs may lead to cardiac arrhythmia. Previously,…”
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Computational Modeling to Accelerate the Identification of Substrates and Inhibitors for Transporters That Affect Drug Disposition by Ekins, S, Polli, J E, Swaan, P W, Wright, S H

“…We have seen an increased use of computational approaches to predicting drug interactions with human transporters that affect drug disposition and may lead to…”
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A Pharmacophore for Human Pregnane X Receptor Ligands by EKINS, Sean, ERICKSON, Jon A

“…The pregnane X receptor (PXR) is involved in transcriptional regulation of multiple cytochromes P450 and multidrug resistance-associated protein (MDR1), which…”
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Future directions for drug transporter modelling by Ekins, S., Ecker, G. F., Chiba, P., Swaan, P. W.

“…Since the late 1980s computational methods such as quantitative structure-activity relationship (QSAR) and pharmacophore approaches have become more widely…”
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Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms by Ekins, S., Bugrim, A., Brovold, L., Kirillov, E., Nikolsky, Y., Rakhmatulin, E., Sorokina, S., Ryabov, A., Serebryiskaya, T., Melnikov, A., Metz, J., Nikolskaya, T.

“…The authors have previously applied two integrated platforms, MetaCore™ and MetaDrug™, for the assembly and analysis of human biological networks as a useful…”
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A prospective questionnaire assessment of attitudes and experiences of off label prescribing among hospital based paediatricians by McLay, J S, Tanaka, M, Ekins-Daukes, S, Helms, P J

“…Objective: To assess current attitudes of hospital based paediatricians to off label prescribing, and the performance of clinical trials in children. Design: A…”
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THE ROLE OF CYP2B6 IN HUMAN XENOBIOTIC METABOLISM by EKINS, SEAN, WRIGHTON, STEVEN A.

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PXR and the regulation of apoA1 and HDL-cholesterol in rodents by Bachmann, Kenneth, Patel, Hiral, Batayneh, Zaid, Slama, James, White, Donald, Posey, Julie, Ekins, Sean, Gold, David, Sambucetti, Lidia

“…Orphan nuclear receptors (ONRs) have been implicated in the regulation of lipids. Several clinical studies conducted either prospectively or epidemiologically…”
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Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates by Ekins, S, Bravi, G, Wikel, J H, Wrighton, S A

“…To gain a better understanding of the active site of cytochrome P-450 (CYP) 3A4, a three-dimensional-quantitative structure activity relationship model was…”
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Three-dimensional quantitative structure activity relationship computational approaches for prediction of human in vitro intrinsic clearance by Ekins, S, Obach, R S

“…Future alternatives to the presently accepted in vitro paradigm of prediction of intrinsic clearance, which could be used earlier in the drug discovery…”
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Three- and Four-Dimensional-Quantitative Structure Activity Relationship (3D/4D-QSAR) Analyses of CYP2C9 Inhibitors by EKINS, S, BRAVI, G, BINKLEY, S, GILLESPIE, J. S, RING, B. J, WIKEL, J. H, WRIGHTON, S. A

“…The interaction of competitive type inhibitors with the active site of cytochrome P450 (CYP) 2C9 has been predicted using three- and four-dimensional…”
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Improving the drug selection and development process for combination devices by Hupcey, Maggie A.Z., Ekins, Sean

“…Combination devices are at the interface of both pharmaceutical and medical device research. While there have been several notable successes in bringing…”
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Treatment Patterns and Asthma Control Among US Allergy and Pulmonary Community Practices: Results of the CHARIOT Study by Marcus, P, Arnold, R.J.G, Ekins, S, Sacco, P, Massanari, M, Donohue, J, Bukstein, D

“…A high proportion of these patients have atopic characteristics. [...]the role of allergies should be assessed and alternative treatment options, as stated in…”
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Short-term maintenance of phase I and II metabolism in precision-cut liver slices in dynamic organ culture by Ekins, S

“…Testosterone and 7-ethoxycoumarin were used as substrates to quantify the maintenance of phase I and II enzymes in precision-cut rat liver slices in dynamic…”
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Autoactivation and activation of the cytochrome P450s by Ekins, S, Ring, B J, Binkley, S N, Hall, S D, Wrighton, S A

“…In order to reliably predict in vivo pharmacokinetic parameters from in vitro data, we must thoroughly understand the systems we currently use to determine…”
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