Publications About CompuDrug Softwares

"If you have any articles published in which a reference can be found to any software developed by CompuDrug, please notify us at abc@compudrug.com.

Your name and the article will be put on the most-visited page of our website. At the end of the year you will automatically be entered into our prize draw in which valuable technical books can be won."

2009

• "Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances", J. Chem. Inf. Model., 2009

2008

• "Generic methods for diuretic determination in urine using Pallas™ software-Liquid/Liquid or Solid Phase Extraction with SiliaPrep™ cartridges and HPLC analysis", 27th Internal Symposium on Chromatography, 2008

2006

• "Improving the in Vitro Prediction of in Vivo Central Nervous System Penetration: Integrating Permeability, P-glycoprotein Efflux, and Free Fractions in Blood and Brain", Journal of Pharmacology and Experimental Therapeutics March 2006 vol. 316 no. 3 1282-1290

2005

• "Toxicity testing: creating a revolution based on new technologies", Nirmala Bhogal, Christina Grindon, Robert Combes and Michael Balls, Trends in Biotechnology, Volume 23, Issue 6 , June 2005, Pages 299-307

• "Techniques: Application of systems biology to absorption, distribution, metabolism, excretion and toxicity", Ekins, S. / Nikolsky, Y. / Nikolskaya, T., Trends in Pharmacological Sciences, Volume 26, Issue 4 , April 2005, Pages 202-209

• "Bridging cheminformatic metabolite prediction and tandem mass spectrometry", Anari, M.R. / Baillie, T.A., Drug Discovery Today, Volume 10, Issue 10, 15 May 2005, Pages 711-717

• "Prediction of oral drug absorption in humans by theoretical passive absorption model", Obata, K. / Sugano, K. / Saitoh, R. / Higashida, A. / Nabuchi, Y. / Machida, M. / Aso, Y., International Journal of Pharmaceutics Volume 293, Issues 1-2 , 11 April 2005, Pages 183-192

• "N-Oxide analogs of WAY-100635: new high affinity 5-HT1A receptor antagonists", Marchais-Oberwinkler, S. / Nowicki, B. / Pike, V.W. / Halldin, C. / Sandell, J. / Chou, Y.-H. / Gulyas, B. / Brennum, L.T. / Farde, L. / Wikstrom, H.V., Bioorganic & Medicinal Chemistry, Volume 13, Issue 3 , 1 February 2005, Pages 883-893

2004

• "Homology modelling and binding site mapping of the human histamine H1 receptor", Róbert Kiss, Zoltán Kovári, György M. Keseru, European Journal of Medicinal Chemistry Volume 39, Issue 11 , November 2004, Pages 959-967

• "Evaluation of apparent formation constants of pentacyclic triterpene acids complexes with derivatized ß- and γ-cyclodextrins by reversed phase liquid chromatography", B. Claude, Ph. Morin, M. Lafosse and P. Andre, Journal of Chromatography A, Volume 1049, Issues 1-2, 17 September 2004, Pages 37-42.

• "Monolithic columns with mixed modes of reversed-phase and anion-exchange stationary phase for capillary electrochromatography", Hongjing Fu, Chuanhui Xie, Hua Xiao, Jing Dong, Jiwei Hu and Hanfa Zou, Journal of Chromatography A, Volume 1044, Issues 1-2, 30 July 2004, Pages 237-244

• "Migration behaviour and separation of tramadol metabolites and diastereomeric separation of tramadol glucuronides by capillary electrophoresis ", Päivi Lehtonen, Heli Siren, Ilkka Ojanperä and Risto Kostiainena, Journal of Chromatography A Volume 1041, Issues 1-2, 2 July 2004, Pages 227-234

• "Compound lipophilicity for substrate binding to human P450s in drug metabolism", David F. V. Lewis, Miriam N. Jacobs and Maurice Dickins, Drug Discovery Today Volume 9, Issue 12, June 2004, Pages 530-537

• "Lipophilic conjugates of methotrexate with short-chain alkylamino acids as DHFR inhibitors. Synthesis, biological evaluation, and molecular modeling", Rosario Pignatello, Salvatore Guccione, Stefano Forte, Claudia Di Giacomo, Valeria Sorrenti, Luisa Vicari, Gloria Uccello Barretta, Federica Balzano and Giovanni Puglisi, Bioorganic & Medicinal Chemistry Volume 12, Issue 11, 1 June 2004, Pages 2951-2964

• "Analysis of anabolic steroids by partial filling micellar electrokinetic capillary chromatography and electrospray mass spectrometry", Lotta Karina Amundsen, Juha T. Kokkonen, Stella Rovio and Heli Sirén, Journal of Chromatography A Volume 1040, Issue 1, 18 June 2004, Pages 123-131

• "Strategies for dealing with metabolite elucidation in drug discovery and development", Alaa-Eldin F. Nassar and Rasmy E. Talaat, Drug Discovery Today Volume 9, Issue 7, 1 April 2004, Pages 317-327

• "Effect of the eluent on enantiomer separation of controlled drugs by liquid chromatography-ultraviolet absorbance detection-electrospray ionisation tandem mass spectrometry using vancomycin and native -cyclodextrin chiral stationary phases", Katja Pihlainen and Risto Kostiainen, Journal of Chromatography Volume 1033, Issue 1, 9 April 2004, Pages 91-99

• "Capillary electrophoresis in the determination of anionic catecholamine metabolites from patients’ urine", Heli Sirén, Marjo Mielonen and Mare Herlevi, Journal of Chromatography Volume 1032, Issues 1-2, 2 April 2004, Pages 289-297

• "Quantitative structure-activity relationships (QSARs) for substrates of human cytochromes P450 CYP2 family enzymes", David F. V. Lewis, Toxicology in Vitro Volume 18, Issue 1, February 2004, Pages 89-97

• "Lipophilic conjugates of methotrexate with short-chain alkylamino acids as DHFR inhibitors. Synthesis, biological evaluation, and molecular modeling", Bioorganic & Medicinal Chemistry Volume 12, Issue 11, 1 June 2004, Pages 2951-2964

2003

• "ADMET in silico modelling: towards prediction paradise?", Han van de Waterbeemd & Eric Gifford, Nature Reviews Drug Discovery 2, 192–204 (1 March 2003)

• "Strategy for developing and optimizing liquid chromatography methods in pharmaceutical development using computer-assisted screening and Plackett-Burman experimental design", Weiyong Li and Henrik T. Rasmussen, Journal of Chromatography A, Volume 1016, Issue 2 , 24 October 2003, Pages 165-180

• "Enantiomeric separation using temperature-responsive chiral polymers composed of -valine diamide derivatives in aqueous liquid chromatography", Kaori Kurata, Toshiaki Shimoyama and Akira Dobashi, Journal of Chromatography A, Volume 1012, Issue 1 , 12 September 2003, Pages 47-56

• "Quantitative structure-pharmacokinetic relationships for disposition parameters of cephalosporins", Vangelis Karalis, Anna Tsantili-Kakoulidou and Panos Macheras, European Journal of Pharmaceutical Sciences, Volume 20, Issue 1 , September 2003, Pages 115-123

• "Molecular modelling of human CYP1B1 substrate interactions and investigation of allelic variant effects on metabolism", David F. V. Lewis, Elizabeth M. J. Gillam, Steven A. Everett and Tsutomu Shimada, Chemico-Biological Interactions, Volume 145, Issue 3 , 15 June 2003, Pages 281-295

• "Homology modelling of CYP2A6 based on the CYP2C5 crystallographic template: enzyme-substrate interactions and QSARs for binding affinity and inhibition", D. F. V. Lewis, B. G. Lake, M. Dickins and P. S. Goldfarb, Toxicology in Vitro, Volume 17, Issue 2 , April 2003, Pages 179-190

• "Effects of cholesterol on dye leakage induced by multidrug-resistance modulators from anionic liposomes", Madeleine Castaing, Alain Loiseau and Leila Djoudi, European Journal of Pharmaceutical Sciences, Volume 18, Issue 1, January 2003, Pages 81-88

1992-2002

• "COMPARATIVE DISPOSITION OF THE NEPHROTOXICANT N-(3,5-DICHLOROPHENYL)SUCCINIMIDE AND THE NON-NEPHROTOXICANT N-(3,5-DIFLUOROPHENYL)SUCCINIMIDE IN FISCHER 344 RATS", DRUG METABOLISM AND DISPOSITION, Volume 26, Issues 6 , March 1999, Pages 674-680

• "In silico prediction of ADME and pharmacokinetics", Alan Boobis, Ursula Gundert-Remy, Pierre Kremers, Panos Macheras and Olavi Pelkonen, European Journal of Pharmaceutical Sciences, Volume 17, Issues 4-5 , December 2002, Pages 183-193

• "Computerized design of separation strategies by reversed-phase liquid chromatography: development of DryLab software", Imre Molnar, Journal of Chromatography A, Volume 965, Issues 1-2 , 2 August 2002, Pages 175-194

• "Web resources for drug toxicity", Grushenka H. I. Wolfgang, and Dale E. Johnson, Toxicology ,Volume 173, Issues 1-2 , 25 April 2002, Pages 67-74

• "Computer systems for the prediction of toxicity: an update", Nigel Greene, Advanced Drug Delivery Reviews, Volume 54, Issue 3 , 31 March 2002, Pages 417-431

• "Factors influencing rates and clearance in P450-mediated reactions: QSARs for substrates of the xenobiotic-metabolizing hepatic microsomal P450s", D. F. V. Lewis and M. Dickins, Toxicology, Volume 170, Issues 1-2 , 15 January 2002, Pages 45-53

• "Quantitative structure-activity relationships in a series of endogenous and synthetic steroids exhibiting induction of CYP3A activity and hepatomegaly associated with increased DNA synthesis", D. F. V. Lewis, C. Ioannides, D. V. Parke and R. Schulte-Hermann, The Journal of Steroid Biochemistry and Molecular Biology, Volume 74, Issue 4 , November 2000, Pages 179-185

• "Determination of urinary catecholamines with capillary electrophoresis after solid-phase extraction ", Katariina Vuorensola and Heli Sirén, Journal of Chromatography A, Volume 895, Issues 1-2 , 20 October 2000, Pages 317-327

• "Optimization methods in chromatography and capillary electrophoresis", A. M. Siouffi and R. Phan-Tan-Luu, Journal of Chromatography A, Volume 892, Issues 1-2 , 15 September 2000, Pages 75-106

• "On the recognition of mammalian microsomal cytochrome P450 substrates and their characteristics. Towards the prediction of human p450 substrate specificity and metabolism", David F. V. Lewis, Biochemical Pharmacology, Volume 60, Issue 3 , 1 August 2000, Pages 293-306

• "Radioligands for the study of brain 5-HT_1A receptors in vivo-development of some new analogues of way ", Victor W. Pike, Christer Halldin, Hakan Wikström, Sandrine Marchais, Julie A. McCarron, Johan Sandell, Bartek Nowicki, Carl-Gunnar Swahn, Safiye Osman, Susan P. Hume, Maria Constantinou, Bengt Andrée and Lars Farde, Nuclear Medicine and Biology, Volume 27, Issue 5 , July 2000, Pages 449-455

• "Novel DMARDs on the basis of a new concept of dual cytokine regulation, TNF- suppression and IL-10 augmentation", Tokushi Hanano, Kunitomo Adachi, Yoshiyuki Aoki, Hiroshi Morimoto, Yoichi Naka, Masao Hisadome, Tetsuko Fukuda and Hiroshi Sumichika, Bioorganic & Medicinal Chemistry Letters, Volume 10, Issue 9 , 1 May 2000, Pages 881-884

• "Paracellular drug transport across intestinal epithelia: influence of charge and induced water flux", Johan Karlsson, Anna-Lena Ungell, Johan Grasjö and Per Artursson, European Journal of Pharmaceutical Sciences, Volume 9, Issue 1 , October 1999, Pages 47-56

• "Use and value of metabolism databases", David R. Hawkins, Drug Discovery Today, Volume 4, Issue 10 , 1 October 1999, Pages 466-471

• "Studies towards the identification of potent, selective and bioavailable thrombin inhibitors", John Ambler, Emma Baker, Dave Bentley, Lyndon Brown, Keith Butler, Paul Butler, Dave Farr, Karen Dunnet, Darren Le Grand, Judy Hayler, Diana Janus, Darryl Jones, Keith Menear, Mark Mercer, Garrick Smith, Mark Talbot and Morris Tweed, Bioorganic & Medicinal Chemistry Letters, Volume 9, Issue 5 , March 1999, Pages 737-742

• "Molecular modelling of the rat peroxisome proliferator-activated receptor - (rPPAR) by homology with the human retinoic acid X receptor (hRXR) and investigation of ligand binding interactions I: QSARs", D. F. V. Lewis and B. G. Lake, Toxicology in Vitro, Volume 12, Issue 6 , December 1998, Pages 619-632

• "Quantitative Structure-Based Modeling Applied to Characterization and Prediction of Chemical Toxicity", Romualdo Benigni and Ann M. Richard, Methods, Volume 14, Issue 3 , March 1998, Pages 264-276

• "Molecular modelling and quantitative structure-activity relationship studies on the interaction of omeprazole with cytochrome P450 isozymes", David F. V. Lewis and Brian G. Lake, Toxicology, Volume 125, Issue 1 , 16 January 1998, Pages 31-44

• "In Vivo properties of N-(2-aminoethyl)-5-halogeno-2-pyridinecarboxamide ¹⁸F- and ¹²³I-labelled reversible inhibitors of monoamine oxidase B", Peter Bläuenstein, Nathalie Rémy, Alfred Buck, Simon Ametamey, Marc Häberli and P. August Schubiger, Nuclear Medicine and Biology, Volume 25, Issue 1 , January 1998, Pages 47-52

• "Computational predictive programs (expert systems) in toxicology", Emilio Benfenati and Giuseppina Gini, Toxicology, Volume 119, Issue 3 , 16 May 1997, Pages 213-225

• "Quantitative structure-activity relationship (QSAR) analysis for a series of rodent peroxisome proliferators: Interaction with the mouse liver peroxisome proliferator-activated receptor (mPPAR)", D. F. V. Lewis and B. G. Lake, Toxicology in Vitro, Volume 11, Issues 1-2 , February-April 1997, Pages 99-105

• "A validation study of the COMPACT and HazardExpert techniques with 40 chemicals", D. F. V. Lewis and G. R. Langley, Mutation Research/Genetic Toxicology, Volume 369, Issues 3-4 , 12 August 1996, Pages 157-174

• "Nephrotoxic potential of N-(3,5-dichlorophenyl)glutarimide and N-(3,5-dichlorophenyl)glutaramic acid in Fischer 344 rats", Ginny L. Kellner-Weibel, Ruy Tchao and Peter J. Harvison, Toxicology Letters, Volume 80, Issues 1-3 , October 1995, Pages 123-129

• "A review of expert systems for chromatography", C. H. Bryanta, A. Adam, D. R. Tayior and R. C. Rowe, Analytica Chimica Acta, Volume 297, Issue 3 , 10 November 1994, Pages 317-347

• "Application of SAR methods to non-congeneric data bases assocated with carcinogenicity and mutagenicity: Issues and approachs", Ann M. Richard, Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, Volume 305, Issue 1 , 1 February 1994, Pages 73-97

• "Automation, robotics and artificial intelligence. A report on the 1st Montreux International Symposium on Automation in Analytical Chemistry, held in Montreux, Switzerland, 26-28 February, 1992. ", Ernest Merian, TrAC Trends in Analytical Chemistry, Volume 11, Issue 6 , June-July 1992, Pages XI-XIII

• ZS. Tarjányi, H. Kalász, I. Hollósi, M Báthori, T. Bartók, J. Lengyel, K. Maguar and S. Fürst

  Chromatographic investigation and computer simulation of L-deprenyl metabolism

  European Journal of Drug Metabolism and Pharmacokinetics 23(2), 324-328, DOI: 10.1007/BF03189358

• Georg Petroianu, Éva Szőke, Huba Kalász, Péter Szegi, Rudolf Laufer, Bernadett Benkő, Ferenc Darvas, and Kornélia Tekes

  Monitoring by HPLC of Chamomile Flavonoids Exposed to Rat Liver Microsomal Metabolism

  Open Med Chem J. 2009; 3: 1–7.

  doi: 10.2174/1874104500903010001

• P. Szegi, H. Kalász, R. Laufer, K. Kuca and K. Tekes

  Pyridinium aldoxime analysis by HPLC: the method for studies on pharmacokinetics and stability
  Analytical and Bioanalytical Chemistry 397( 2), 579-586, DOI: 10.1007/s00216-010-3635-6

• KALASZ H; BENKÖ B.; GULYAS Zs.; TEKES K.

  Lipophilicity Determination using Both TLC and Calculations

  Journal of liquid chromatography & related technologies 2009, vol. 32, no9-12, pp. 1342-1358

• Laufer, R.; Kalasz, H.; Musilek, K.; Szegi, P.; Darvas, F.; Kuca, K.; Tekes, K.

  Synthesis, Antidotal Effects and HPLC Behavior of Some Novel Pyridinium Aldoximes

  Current Organic Chemistry, Volume 14, Number 5, March 2010 , pp. 447-456(10)