Publications

Articles published by the Members of Scientific Advisory Board and software developers.

ADME and related topics

• Central issue

  • High-throughput ADMETox Estimation: In vitro and in silico Approaches. F. Darvas, G. Dorman (Eds.), BioTechniques Press, Eaton Publishing, 2002.
  • HT Prediction, Virtual and Experimental Screening of Drug Absorption, In: HT ADMETox estimation based on in vitro and in silico approaches. F. Darvas, G. Dorman (Eds.), BioTechniques Press, Eaton Publishing, Westborough, MA, USA, pp. 25-40, 2002.
  • High-throughput In Vitro Toxicology, in: HT ADMETox estimation based on in vitro and in silico approaches. F. Darvas, G. Dorman (Eds.), Peter Krajcsi and Ferenc Darvas: BioTechniques Press, Eaton Publishing, Westborough, MA, USA, pp. 75-82, 2002.
  • Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries. Darvas F, Dorman G and Papp A, J. Chem. Inf. Comp. Sci. 40(3), pp. 314-322, 2000.
  • Metalloporphyrin Catalized Oxidation of N-Hydroxyguanidines: A Biometric Model for the H2O2-Dependent Activity of Nitric Oxide Synthase. Keseru GM, Balogh GT and Karancsi T, Bioorganic & Medicinal Chemistry Letters 10(15), pp. 1775-1777, 2000.
  • Early Integration of ADMETox Parameters into the design Process of Combinatorial Libraries. F. Darvas, G. Dormán, Chimica Oggi/Chemistry Today, pp. 10-13, July/August 1999

• Physicochemical parameters

  • A Neural Network Based Prediction of Octanol-Water Partition Coefficients Using Atomic5 Fragmental Descriptors László Molnár, György M. Keserû, Ákos Papp, Zsolt Gulyás and Ferenc Darvas, Bioorg. Med. Chem. Lett. 14(4), 851-853, 2004
  • Prediction of Distribution Coefficients from Structure. The Influence of Ion Pair Formation as Reflected in Experimental and Calculated Values. A. Tsantili-Kakoulidou, S. Piperaki, I. Panderi, F. Csizmadia, F. Darvas, Quantitative Structure-Activity Relationship 16, pp. 315-316, 1997
  • Pharmacokinetics in Early Drug Research. D.E. Leahy, R. Duncan, H.J. Ahr, M.K. Bayliss, A.G. de Boer, F. Darvas, J.H. Fentem, J.R. Fry, R. Hopkins, J.B. Houston, J. Karlsson, G.L. Kedderis, M.K. Pratten, P. Prieto, D.A. Smith and D.W. Straughan, The Report and Recommendations of ECVAM Workshop 22, ATLA 25, pp. 17-30, Ed. By J.H. Fentem, published by Russell & Burch House, Nottingham, UK, 1997
  • Prediction of Distribution Coefficient from Structure. 1. Estimation Method. F. Csizmadia, A. Tsantili-Kakoulidou, I. Panderi, F. Darvas, Journal of Pharmaceutical Sciences, Vol. 86, No. 7., pp. 865-871, 1997
  • Prediction of Distribution Coefficient from Structure. 2. Validation of Prolog D, an Expert System. A. Tsantili-Kakoulidou, I. Panderi, F. Csizmadia, F. Darvas, Journal of Pharmaceutical Sciences, Vol. 86, No. 10., pp. 1173-1179, 1997

• Metabolism, Retrometabolism

  • Dual Uses of In Silico & In Vitro Metabolism Data in Lead Discovery. F. Darvas, I. Szabó, T. Karancsi, Slégel, G. Dormán, L. Ürge and P. Krajcsi, In: Gen. Eng. News 22(May), pp. 32-34, 2002
  • Retrometabolism Design concepts and Realization for Combinatorial Libraries. F. Darvas, Pharmazie 55(3), pp. 243, 2000
  • Metabolexpert: Its Use in Metabolism Research and in Combinatorial Chemistry. F. Darvas, S. Marokházi, P. Kormos, G. Kulkarni, H. Kalász, Á. Papp, in Drug Metabolism, Databases and High-Throughput Testing During Drug Design and Development, Ed. by P.W. Erhardt, IUPAC, Toledo, Ohio, pp. 237-270, 1999
  • Prediction of Distribution Coefficient from Structure. 2. Validation of Prolog D, an Expert System. A. Tsantili-Kakoulidou, I. Panderi, F. Csizmadia, F. Darvas, Journal of Pharmaceutical Sciences, Vol. 86, No. 10., pp. 1173-1179, 1997

• Toxicity

  • Overview of Different Artificial Intelligence Approaches Combined with a Deductive Logic-based Expert System for Predicting Chemical Toxicity. F. Darvas, Á. Papp, A. Allardyce, E. Benfenati, G. Gini, M. Tichy, N. Sobb, A. Citti, Oral presentation at the "Predictive Toxicology of Chemicals: Experiences and Impact of AI Tools Symposium" within the American Association for Artificial Intelligence Spring Symposium Series, Stanford University, CA, pp. 94-99, 1999

Lead Optimization and related topics

• EMIL

  Toshio Fujita’s selected publications on EMIL

  • The role of QSAR in Lead Evolution, in "QSAR in Design of Bioactive compounds", M. Kuchar, Ed., J. R. Prous Science, Barcelona, 1992, pp. 3-22. Definition/Concept of Lead Evolution is described in comparison with other Lead Manipulating Procedures.
  • Concept and Features of EMIL, a System for Lead Evolution of Bioactive Compounds, in "Trends in QSAR and Molecular Modelling 92", C. G. Wermuth, Ed., ESCOM, Leiden, 1993, pp.143-159.
  • EMIL, a System for Computer-Aided Structure Transformation of Bioactive Compounds, Application to Synthetic Pyrethroid Series, in "Natural and Engineered Pest Management Agents, ACS Symposium Series 551", P. A. Hedin, J. J. Menn, and R. M. Hollingworth, Eds., American Chemical Society, Washington, D. C., 1994, pp. 396-406.
  • Quantitative Structure - Activity Analysis and Database-Aided Bioisosteric Structural Trasnformation Procedure as Methodologies of Agrochemical Design, in "Classical and Three Dimensional QSAR in Agrochemistry, ACS Symposium Series 606", C. Hansch and T. Fujita, Eds., American Chemical Society, Washington, D.C., 1995, pp. 13-34.
  • Background and Features of EMIL, A System for Database-aided Bioanalogous Structural Transformation of Bioactive Compounds, in "QSAR and Drug Design : New Developments and Applications, Pharmacochemistry Library, Volume 23", T. Fujita, Ed., Elsevier, Amsterdam, 1995, pp. 235-273.
  • Similarities in Bioanalogous Structural Transformation Patterns among Various Bioactive Compound Series, Biosci. Biotech. Biochem. (Tokyo), 1996, 60(4), 557-566.
  • Structure-Activity Relationship and Molecular Design of Peroxidizing Herbicides with Cyclic Imide Structures and Their Relatives, in "Peroxidizing Herbicides", P. Böger, K. Wakabayashi, Eds., Springer-Verlag, Berlin, Heidelberg, 1999, pp. 91-139
  • Similarities in Bioanalogous Structural Transformation Patterns, Application to Virtual Library Design for Combinatorial Syntheses of Bioactive Compounds, in "Agrochemical Discovery, Insect, Weed, and Fungal Control, ACS Symposium Series 774", D. R. Baker and N. K. Umetsu, Rds., American Chemical Society, Washington. D. C., 2001, pp. 166-179.