Search Results - "Grootenhuis, Peter D. J"

Correction of the F508del-CFTR protein processing defect in vitro by the investigational drug VX-809 by Van Goor, Fredrick, Hadida, Sabine, Grootenhuis, Peter D. J, Burton, Bill, Stack, Jeffrey H, Straley, Kimberly S, Decker, Caroline J, Miller, Mark, McCartney, Jason, Olson, Eric R, Wine, Jeffrey J, Frizzell, Ray A, Ashlock, Melissa, Negulescu, Paul A

“…Cystic fibrosis (CF) is caused by mutations in the CF transmembrane conductance regulator (CFTR) gene that impair the function of CFTR, an epithelial chloride…”
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Discovery of N‑(2,4-Di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide (VX-770, Ivacaftor), a Potent and Orally Bioavailable CFTR Potentiator by Hadida, Sabine, Van Goor, Fredrick, Zhou, Jinglan, Arumugam, Vijayalaksmi, McCartney, Jason, Hazlewood, Anna, Decker, Caroline, Negulescu, Paul, Grootenhuis, Peter D. J

“…Quinolinone-3-carboxamide 1, a novel CFTR potentiator, was discovered using high-throughput screening in NIH-3T3 cells expressing the F508del-CFTR mutation…”
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A Computational Ensemble Pharmacophore Model for Identifying Substrates of P-Glycoprotein by Penzotti, Julie E, Lamb, Michelle L, Evensen, Erik, Grootenhuis, Peter D. J

“…P-glycoprotein (P-gp) functions as a drug efflux pump, mediating multidrug resistance and limiting the efficacy of many drugs. Clearly, identification of…”
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Rescue of CF airway epithelial cell function in vitro by a CFTR potentiator, VX-770 by Van Goor, Fredrick, Hadida, Sabine, Grootenhuis, Peter D.J, Burton, Bill, Cao, Dong, Neuberger, Tim, Turnbull, Amanda, Singh, Ashvani, Joubran, John, Hazlewood, Anna, Zhou, Jinglan, McCartney, Jason, Arumugam, Vijayalaksmi, Decker, Caroline, Yang, Jennifer, Young, Chris, Olson, Eric R, Wine, Jeffery J, Frizzell, Raymond A, Ashlock, Melissa, Negulescu, Paul

“…Cystic fibrosis (CF) is a fatal genetic disease caused by mutations in the gene encoding the CF transmembrane conductance regulator (CFTR), a protein kinase A…”
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Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations by Capoferri, Luigi, Leth, Rasmus, ter Haar, Ernst, Mohanty, Arun K., Grootenhuis, Peter D. J., Vottero, Eduardo, Commandeur, Jan N. M., Vermeulen, Nico P. E., Jørgensen, Flemming Steen, Olsen, Lars, Geerke, Daan P.

“…ABSTRACT Cytochrome P450 BM3 (CYP102A1) mutant M11 is able to metabolize a wide range of drugs and drug‐like compounds. Among these, M11 was recently found to…”
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Efficient Screening of Cytochrome P450 BM3 Mutants for Their Metabolic Activity and Diversity toward a Wide Set of Drug-Like Molecules in Chemical Space by REINEN, Jelle, VAN LEEUWEN, Jolanda S, LI, Yongmin, SUN, Lifang, GROOTENHUIS, Peter D. J, DECKER, Caroline J, SAUNDERS, John, VERMEULEN, Nico P. E, COMMANDEUR, Jan N. M

“…In the present study, the diversity of a library of drug-metabolizing bacterial cytochrome P450 (P450) BM3 mutants was evaluated by a liquid…”
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Water-Soluble Molecular Capsules: Self-Assembly and Binding Properties by Corbellini, Francesca, Knegtel, Ronald M. A., Grootenhuis, Peter D. J., Crego-Calama, Mercedes, Reinhoudt, David N.

“…The self‐assembly and characterization of water‐soluble calix[4]arene‐based molecular capsules (1⋅2) is reported. The assemblies are the result of ionic…”
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Performance of 3D-Database Molecular Docking Studies into Homology Models by Oshiro, Connie, Bradley, Erin K, Eksterowicz, John, Evensen, Erik, Lamb, Michelle L, Lanctot, J. Kevin, Putta, Santosh, Stanton, Robert, Grootenhuis, Peter D. J

“…The performance of docking studies into protein active sites constructed by homology model building was investigated using CDK2 and factor VIIa screening data…”
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Unique Overlap in the Prerequisites for Thrombin Inhibition and Oral Bioavailability Resulting in Potent Oral Antithrombotics by Adang, Anton E. P, de Man, Adrianus P. A, Vogel, Gerard M. T, Grootenhuis, Peter D. J, Smit, Martin J, Peters, Co A. M, Visser, Arie, Rewinkel, Jos B. M, van Dinther, Theo, Lucas, Hans, Kelder, Jan, van Aelst, Sjoerd, Meuleman, Dick G, van Boeckel, Constant A. A

“…Despite intense research over the last 10 years, aided by the availability of X-ray structures of enzyme−inhibitor complexes, only very few truly orally active…”
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Informative Library Design as an Efficient Strategy to Identify and Optimize Leads:  Application to Cyclin-Dependent Kinase 2 Antagonists by Bradley, Erin K, Miller, Jennifer L, Saiah, Eddine, Grootenhuis, Peter D. J

“…The application of an informative, iterative library design strategy is presented for lead identification and optimization. The computational algorithm…”
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A Rapid Computational Method for Lead Evolution:  Description and Application to α1-Adrenergic Antagonists by Bradley, Erin K, Beroza, Paul, Penzotti, Julie E, Grootenhuis, Peter D. J, Spellmeyer, David C, Miller, Jennifer L

“…The high failure rate of drugs in the development phase requires a strategy to reduce risks by generating lead candidates from different chemical classes. We…”
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Evaluation of a Novel Shape-Based Computational Filter for Lead Evolution:  Application to Thrombin Inhibitors by Srinivasan, Jayashree, Castellino, Angelo, Bradley, Erin K, Eksterowicz, John E, Grootenhuis, Peter D. J, Putta, Santosh, Stanton, Robert V

“…A novel shape−feature-based computational method is described and used to rapidly filter compound libraries. The computational model, built using…”
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N-Phenylphenylglycines as Novel Corticotropin Releasing Factor Receptor Antagonists by Molteni, Valentina, Penzotti, Julie, Wilson, Dean M, Termin, Andreas P, Mao, Long, Crane, Christine M, Hassman, Fred, Wang, Tao, Wong, Harvey, Miller, Keith J, Grossman, Scott, Grootenhuis, Peter D. J

“…Screening of a computationally designed synthetic library led to the discovery of the N-phenylphenylglycines (NPPGs) as a novel class of human corticotropin…”
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Comparing Performance of Computational Tools for Combinatorial Library Design by Evensen, Erik, Eksterowicz, John E, Stanton, Robert V, Oshiro, Connie, Grootenhuis, Peter D. J, Bradley, Erin K

“…In using computational tools for library design it is necessary to understand the performance and limitations of available methods. This letter reports…”
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Arylamidrazones as Novel Corticotropin Releasing Factor Receptor Antagonists by Wilson, Dean M, Termin, Andreas P, Mao, Long, Ramirez-Weinhouse, Michele M, Molteni, Valentina, Grootenhuis, Peter D. J, Miller, Keith, Keim, Susan, Wise, Gwendolyn

“…The arylamidrazones have been found to be potent corticotropin releasing factor (CRF) receptor antagonists structurally distinct from previously reported CRF1…”
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Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs by KELDER, J, GROOTENHUIS, P. D. J, BAYADA, D. M, DELBRESSINE, L. P. C, PLOEMEN, J.-P

“…To study oral absorption and brain penetration as a function of polar molecular surface area. Measured brain penetration data of 45 drug molecules were…”
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Pathways for Conformational Interconversion of Calix[4]arenes by Fischer, Stefan, Grootenhuis, Peter D. J, Groenen, Leo C, van Hoorn, Willem P, van Veggel, Frank C. J. M. vn, Reinhoudt, David N, Karplus, Martin

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High throughput P450 inhibition screens in early drug discovery by Zlokarnik, Gregor, Grootenhuis, Peter D.J., Watson, John B.

“…HT CYP450 inhibition data - are they useful, and if so, how to get the best use out of them? This review of high throughput (HT) P450 inhibition technologies…”
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Molecular mechanics and dynamics studies of crown ether - cation interactions: free energy calculations on the cation selectivity of dibenzo-18-crown-6 and dibenzo-30-crown-10 by Grootenhuis, Peter D. J, Kollman, Peter A

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Constructing a molecular model of the interaction between antithrombin III and a potent heparin analog by Grootenhuis, Peter D. J, Van Boeckel, Constant A. A

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