COPASI

COPASI's Use In Pharmacology

2025

0 publication
2024
Richards SE, Bradshaw PR, Johnson CH, Stachulski AV, Athersuch TJ, Nicholson JK, Lindon JC, Wilson ID (2024) Transacylation and hydrolysis of the acyl glucuronides of ibuprofen and its α-methyl-substituted analogues investigated by 1H NMR spectroscopy and computational chemistry: Implications for drug design. Journal of Pharmaceutical and Biomedical Analysis 246:116238 Pharmacology Link
Yabut KCB, Martynova A, Nath A, Zercher BP, Bush MF, Isoherranen N (2024) Drugs Form Ternary Complexes with Human Liver Fatty Acid Binding Protein (FABP1) and FABP1 Binding Alters Drug Metabolism. Molecular Pharmacology 105:395–410 Metabolism Pharmacology Link

2 publications
2023
Berko ER, Witek GM, Matkar S, Petrova ZO, Wu MA, Smith CM, Daniels A, Kalna J, Kennedy A, Gostuski I, Casey C, Krytska K, Gerelus M, Pavlick D, Ghazarian S, Park JR, Marachelian A, Maris JM, Goldsmith KC, Radhakrishnan R, Lemmon MA, Mossé YP (2023) Circulating tumor DNA reveals mechanisms of lorlatinib resistance in patients with relapsed/refractory ALK-driven neuroblastoma. Nature Communications 14:2601 Pharmacology Link

1 publication
2022
Bergman D, Marazzi L, Chowkwale M, Maheshvare M D, Bidanta S, Mapder T, Li J (2022) PhysiPKPD: A pharmacokinetics and pharmacodynamics module for PhysiCell. Gigabyte 2022:1–11 Computational Method Pharmacology Link
Esposito M, Picchiami L (2022) A Comparative Study of AI Search Methods for Personalised Cancer Therapy Synthesis in COPASI. In: Bandini S, Gasparini F, Mascardi V, Palmonari M and Vizzari G (eds) AIxIA 2021 – Advances in Artificial Intelligence. Lecture Notes in Computer Science 13196:638–654 Pharmacology Physiology Computational Method Link
Ferrari Gianlupi J, Mapder T, Sego TJ, Sluka JP, Quinney SK, Craig M, Stratford RE, Glazier JA (2022) Multiscale Model of Antiviral Timing, Potency, and Heterogeneity Effects on an Epithelial Tissue Patch Infected by SARS-CoV-2. Viruses 14:605 Epidemiology Pharmacology Link
Kumar A, Nimsarkar P, Singh S (2022) Systems pharmacology aiding benzimidazole scaffold as potential lead compounds against leishmaniasis for functional therapeutics. Life Sciences 308:120960 Pharmacology Link
Kurlovics J, Zake DM, Zaharenko L, Berzins K, Klovins J, Stalidzans E (2022) Metformin Transport Rates Between Plasma and Red Blood Cells in Humans. Clinical Pharmacokinetics 61:133–142 Pharmacology Link

5 publications
2021
Zake DM, Kurlovics J, Zaharenko L, Komasilovs V, Klovins J, Stalidzans E (2021) Physiologically based metformin pharmacokinetics model of mice and scale-up to humans for the estimation of concentrations in various tissues. PLoS One 16:e0249594 Pharmacology Physiology Link

1 publication
2020

0 publication
2019
Georgi V, Dubrovskiy A, Steigele S, Fernández‐Montalván AE (2019) Considerations for improved performance of competition association assays analysed with the Motulsky–Mahan’s “kinetics of competitive binding” model. British Journal of Pharmacology 176:4731-4744 Pharmacology Link
Gianì F, Russo G, Pennisi M, Sciacca L, Frasca F, Pappalardo F (2019) Computational modeling reveals MAP3K8 as mediator of resistance to vemurafenib in thyroid cancer stem cells. Bioinformatics 35:2267–2275 Signaling Pharmacology Link
Kalra P, Brandl J, Gaub T, Niederalt C, Lippert J, Sahle S, Küpfer L, Kummer U (2019) Quantitative systems pharmacology of interferon alpha administration: A multi-scale approach. PLoS One 14:e0209587 Pharmacology Signaling Link
Knight-Schrijver V (2019) Towards systems pharmacology models of druggable targets and disease mechanisms. Thesis, University of Cambridge, UK Pharmacology Physiology Signaling Link
Tang J, Gautam P, Gupta A, He L, Timonen S, Akimov Y, Wang W, Szwajda A, Jaiswal A, Turei D, Yadav B, Kankainen M, Saarela J, Saez-Rodriguez J, Wennerberg K, Aittokallio T (2019) Network pharmacology modeling identifies synergistic Aurora B and ZAK interaction in triple-negative breast cancer. npj Systems Biology and Applications 5:20 Pharmacology Signaling Link

5 publications
2018
Kaushik AC, Kumar A, Dwivedi VD, Bharadwaj S, Kumar S, Bharti K, Kumar P, Chaudhary RK, Mishra SK (2018) Deciphering the Biochemical Pathway and Pharmacokinetic Study of Amyloid βeta-42 with Superparamagnetic Iron Oxide Nanoparticles (SPIONs) Using Systems Biology Approach. Molecular Neurobiology 55:3224–3236 Biochemistry Pharmacology Laboratory Method Link
Molina-Mora JA, Kop-Montero M, Quirós-Fernández I, Quirós-Barrantes S, Crespo-Mariño JL, Mora-Rodríguez R (2018) A hybrid mathematical modeling approach of the metabolic fate of a fluorescent sphingolipid analogue to predict cancer chemosensitivity. Computers in Biology and Medicine 97:8–20 Biochemistry Pharmacology Link

2 publications
2017
Haffez H, Chisholm DR, Valentine R, Pohl E, Redfern C, Whiting A (2017) The molecular basis of the interactions between synthetic retinoic acid analogues and the retinoic acid receptors. MedChemComm 8:578 Biochemistry Pharmacology Link
Meyners C, Meyer-Almes F-J (2017) Impact of binding mechanism on selective inhibition of histone deacetylase isoforms. Chemical Biology & Drug Design 90:1215–1225 Enzymology Pharmacology Link
Sier JH, Thumser AE, Plant NJ (2017) Linking physiologically-based pharmacokinetic and genome-scale metabolic networks to understand estradiol biology. BMC Systems Biology 11:141 Physiology Pharmacology Link
Tatham MH, Cole C, Scullion P, Wilkie R, Westwood NJ, Stark LA, Hay RT (2017) A proteomic approach to analyse the aspirin-mediated lysine acetylome. Molecular & Cellular Proteomics 16:310–326 Pharmacology Biochemistry Laboratory Method Link

4 publications
2016
Haffez HRS (2016) Design, synthesis and biological evaluation of small molecules for controlling cellular development. Ph.D. Thesis, Durham University, UK. Biochemistry Pharmacology Link
Ledwitch KV, Barnes RW, Roberts AG (2016) Unravelling the complex drug–drug interactions of the cardiovascular drugs, verapamil and digoxin, with P-glycoprotein. Bioscience Reports 36:e00309 Pharmacology Biochemistry Link
Ledwitch KV, Gibbs ME, Barnes RW, Roberts AG (2016) Cooperativity between verapamil and ATP bound to the efflux transporter P-glycoprotein. Biochemical Pharmacology 118:96–108 Pharmacology Biochemistry Link
Sluka JP, Fu X, Swat M, Belmonte JM, Cosmanescu A, Clendenon SG, Wambaugh JF, Glazier JA (2016) A Liver-Centric Multiscale Modeling Framework for Xenobiotics. PLoS One 11:e0162428 Physiology Pharmacology Link

4 publications
2015
Mendes P, Oliver SG, Kell DB (2015) Fitting Transporter Activities to Cellular Drug Concentrations and Fluxes: Why the Bumblebee Can Fly. Trends in Pharmacological Sciences 36:710-23 Physiology Pharmacology Link

1 publication
2014
Antunes G, Sebastião AM, de Souza FMS (2014) Mechanisms of regulation of olfactory transduction and adaptation in the olfactory cilium. PLoS One 9:e105531 Signaling Pharmacology Link
Jakubík J, Zimčík P, Randáková A, Fuksová K, El-Fakahany EE, Doležal V (2014) Molecular mechanisms of methoctramine binding and selectivity at muscarinic acetylcholine receptors. Molecular Pharmacology 86:180–192 Pharmacology Link
Phelix CF, Villareal G, LeBaron R, Perry G, Roberson DJ (2014) Precision medicine using individualized biosimulations of drug dosing: Alzheimer’s disease. Healthcare Innovation Conference (HIC), IEEE, 292–295 Pharmacology Link
Shinde S, Mol M, Singh S (2014) Regulatory networks, genes and glycerophospholipid biosynthesis pathway in schistosomiasis: A systems biology view for pharmacological intervention. Gene 550:214-22. Pharmacology Genomics Link

4 publications
2013
Maccari G, Mori M, Rodríguez-Salarichs J, Fang W, Díaz JF, Botta M (2013) Free Energy Profile and Kinetics Studies of Paclitaxel Internalization from the Outer to the Inner Wall of Microtubules. Journal of Chemical Theory and Computation 9:698-706 Cell Biology Macromolecular Biochemistry Pharmacology Link

1 publication
2012

0 publication
2011
Yang J (2011) Midazolam as a Probe Drug to Study Cytochrome P450 3A Allosterism. Ph.D. Thesis, University of Washington, Seattle, USA. Enzymology Pharmacology Link

1 publication
2010
Iadevaia S, Lu Y, Morales FC, Mills GB, Ram PT (2010) Identification of optimal drug combinations targeting cellular networks: integrating phospho-proteomics and computational network analysis. Cancer Research 70:6704–6714 Signaling Pharmacology Link
Zhang R, Monsma F (2010) Binding kinetics and mechanism of action: toward the discovery and development of better and best in class drugs. Expert Opinion on Drug Discovery 5:1023–1029 Enzymology Pharmacology Link

2 publications
2009
Pieper I, Wechler K, Katzberg M, Brusch L, Sørensen PG, Mensonides F, Bertau M (2009) Biosimulation of drug metabolism--a yeast based model. European Journal of Pharmaceutical Sciences 36:157–170 Metabolism Pharmacology Link

1 publication
2008

0 publication
2007
Kelly MP, Isiegas C, Cheung YF, Tokarczyk J, Yang X, Esposito MF, Rapoport DA, Fabian SA, Siegel SJ, Wand G, Houslay MD, Kanes SJ, Abel T (2007) Constitutive activation of Galphas within forebrain neurons causes deficits in sensorimotor gating because of PKA-dependent decreases in cAMP. Neuropsychopharmacology 32:577-88 Pharmacology Signaling Link

1 publication
2006
Vauquelin G, Fierens F, Van Liefde I (2006) Long-lasting angiotensin type 1 receptor binding and protection by candesartan: comparison with other biphenyl-tetrazole sartans. Journal of Hypertension 24:S23-30 Pharmacology Link
Vauquelin G, Van Liefde I (2006) Slow antagonist dissociation and long-lasting in vivo receptor protection. Trends in Pharmacological Sciences 27:356–359 Signaling Biochemistry Pharmacology Link

2 publications
2005

0 publication