Poster Session

The current list of posters is in no particular order.

The numbering for the poster session will be found in the Book of Abstracts.

Instructions for Presenters provide detailed information on Poster Session.

QSAR Models for Aquatic Toxicity of Triazoles and Benzotriazoles within CADASTER framework

E. Papa^a, S. Cassani^a, S. Kovarich^a, P.P. Roy^a, M. Rahmberg^b, S. Nilsson^b, N. Jeliazkova^c, N. Kochev^d, O. Pukalov^d, I.V. Tetko^f, P. Gramatica^a

^aUniversity of Insubria, Varese, Italy

^bIVL Swedish Environmental Research Institute, Stockholm, Sweden

^cIdeaConsult Ltd., Bulgaria

^dUniversity of Plovdiv, Plovdiv, Bulgaria

^fGerman Research Center for Environmental Health, Neuherberg, Germany

Predicting Repeated Dose Toxicity in OECD (Q)SAR Toolbox

K. Gerova^a, G. Chankov^a, Y. Sakuratani^b, J. Yamada^b, T. Yamada^b, M. Hayashi^b,c, O. Mekenyan^a

^aUniversity “Prof. As. Zlatarov”, Bourgas, Bulgaria

^bNational Institute of Technology and Evaluation, Tokyo, Japan

^cBiosafety Research Center, Shizuoka, Japan

Receptor alignment and 3D-QSAR models in the AMPA receptor ligand binding domain

R.D. Urniaż, K. Jóźwiak

Medical University of Lublin, Lublin, Poland

An unexpected and significant reduction of the hydrogen-bond donating capacity of alcohols upon fluorination.

J. Graton^a, A.M. Brossard^a, B. Linclau^b, J.Y. Le Questel^a

^aUniversité de Nantes, Nantes, France

^b University of Southampton, Highfield, Southampton, UK

A (Q)SAR study on ready biodegradability

T. Ringsted^a, K. Mansouri^a, V. Consonni^a, D. Ballabio^a, R. Todeschini^a

^aUniversity of Milano Bicocca, Milano, Italy

American Society for Cellular and Computational Toxicology

K. Sullivan^a, E. Hill^b, C. Yang^c

^aPCRM, Washington DC, USA

^bIIVS, Gaithersburg (MD), USA

^cAltamira LLC, Columbus (OH), USA

QSPR Prediction of Physico-Chemical Properties for REACH

J.C. Dearden^a, P. Rotureau^b, G. Fayet^b

^aLiverpool John Moores University, Liverpool, UK

^bINERIS, Verneuil-en-Halatte, France

ChemProp – Chemical Properties Estimation Software System

R. Kühne^a, B. Wagner^a, R.-U. Ebert^a, G. Schüürmann^a,b

^aHelmholtz Centre for Environmental Research - UFZ, Leipzig, Germany

^bTechnical University Bergakademie Freiberg, Freiberg, Germany

Rational formulation of alternative fuels using Machine Learning methods

B. Creton^a, D.A. Saldana^a, P. Mougin^a, L. Starck^a, B. Rousseau^b

^aIFP Energies nouvelles, Rueil-Malmaison, France

^bUniversité Paris-Sud, Orsay, France

Evaluation of a QSPR Methodology for the Prediction of gases – Zeolitic Imidazolate Frameworks interactions

B. Creton^a, H. Amrouche^a, F. Siperstein^b, C. Nieto-Draghi^a

^aIFP Energies nouvelles, Rueil-Malmaison, France

^bUniversity of Manchester, Manchester, UK

Prediction of Different Toxical Endpoints Using Internet Accessible Programs

M. Vračko

National Institute of Chemistry, Ljubljana, Slovenia

A cell based assays model for invitro experiments

J.M. Zaldívar^a, M. Menecozzi^a, R. Rodrigues^a, M. Gajewska^a, J.V. Sala^a, A.R.R. Péry^b

^aEC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

^bINERIS, Verneuil-en-Halatte, France

Calibration of PBPK models based on data from alternative methods

A.R.R. Péry^a, C. Brochot^a, F. Zeman^a, Elena Fioravanzo^b, M. Pavan^b, J.M. Zaldívar^c

^aINERIS, Verneuil-en-Halatte, France

^bS-IN Soluzioni Informatiche, Vicenza, Italy

^cEC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

In vivo to In vitro Forcing (IVIVF): The acetaminophen case study

J.M. Zaldívar^a, C. Brochot^b, F. Zeman^b, J.G. Diaz^c, J. Bucher^c, K. Mauch^c, M. Gajewska^a, A.R.R. Péry^b

^aEC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

^bINERIS, Verneuil-en-Halatte, France

^cInsilico Biotechnology AG, Stuttgart, Germany

PharmaExpert.Ru: Web-Services for Prediction of Biological Activity and Toxicity

T. Gloriozova, D. Druzhilovsky, A. Rudik, A. Lagunin, A. Zakharov, D. Filimonov, V. Poroikov

Orekhovich Institute of Biomedical Chemistry, Moscow, Russia

Development of a Database for Repeat Dose Toxicity Data to Support In Silico Modelling

M.T.D. Cronin^a, K. Arvidson^b, S.J. Enoch^a, J. Gasteiger^c, D. Hristozov^b, Y. Lan^d, J.C. Madden^a, D. Neagu^d, J.F. Rathman^e, M. Ridley^d, O. Sacher^c, C.H. Schwab^c, A. Tarkhov^c, C. Yang^e, L. Yang^a

^aLiverpool John Moores University, Liverpool, England

^bUS FDA, Center for Food Safety and Applied Nutrition, College Park (MD), USA

^cMolecular Networks, Erlangen, Germany

^dUniversity of Bradford, Bradford, England

^eAltamira LLC, Columbus (OH), USA

QSARs for Toxicity to Tetrahymena pyriformis and Domain Analysis for Saturated Cyclic Compounds

T.W. Schultz^a, M.T.D. Cronin^b, S.J. Enoch^b, M.D. Nelms^b, N. Rodriguez-Sanchez^b

^aUniversity of Tennessee, Knoxville (TN), USA

^bLiverpool John Moores University, Liverpool, England

OECD QSAR Toolbox Protein Binding Profilers: Experimental Verfication of Epoxides, N-Nitroso, Ketones, Lactones, α,β-Diketones and Schiff Base Formers

M.D. Nelms^a, T.W. Schultz^b

^aLiverpool John Moores University, Liverpool, England

^bUniversity of Tennessee, Knoxville (TN) USA

Development of Computational Models and Workflows for the Prediction of Human Repeated Dose Toxicity for Cosmetics

A.-N. Richarz^a, D. Neagu^b, C. Yang^c, E. Fioravanzo^d, J.-M. Zaldívar-Comenges^e, M. Berthold^f, M.T.D. Cronin^a

^aLiverpool John Moores University, Liverpool, England

^bUniversity of Bradford, Bradford, England

^cAltamira LLC, Columbus (OH), United States

^dS-IN Soluzioni Informatiche, Vicenza, Italy

e EC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

^fKNIME.com AG, Zurich, Switzerland

OECD QSAR Toolbox Protein Binding Profilers: Experimental Verification of Sulfur-Containing Compounds

A.-N. Richarz^a, T.W. Schultz^b

^aLiverpool John Moores University, Liverpool, England

^bUniversity of Tennessee, Knoxville (TN), USA

ADME Properties in Predicting Toxicity of Cosmetic Ingredients: Identifying the Data Gaps

J.C. Madden, P. Piechota, S.J. Enoch, A-N. Richarz, M.D. Nelms, M.T.D. Cronin

Liverpool John Moores University, Liverpool, England

KNIME Workflows Implementing Mechanism-Based Rule Bases to Define Chemotypes

A.-N. Richarz^a, S.J. Enoch^a, P. Ohl^b, T. Meinl^b, M.R. Berthold^b

^aLiverpool John Moores University, Liverpool, England

^bKNIME.com AG, Zurich, Switzerland

Refinements in TIMES for skin sensitisation: Does volatility play a role?

G Poryazova^a, C Kuseva^a, G Ellis^b, R Hunziker^c, P Kern^d, L Low^e, G Patlewicz^f, S Ringeissen^g, G Veith^h, O Mekenyan^a

^aLaboratory of Mathematical Chemistry, Prof “As Zlatarov”, Bourgas, Bulgaria

^bGivaudan Swiss SA, Vernier, Switzerland

^cDow Europe GmbH, Horgen, Switzerland

^dProcter Gamble Eurocor, Strombeek-Bever, Belgium

^eExxonMobil, Biomedical Sciences, Inc., Annandale (NJ), USA

^fDuPont Haskell Global Centers for Health & Environmental Sciences, Newark (DE), USA

^gL’Oreal R&I, Aulnay-sous-Bois, France

^hInternational QSAR Foundation (IQF), Two Harbors (MN), USA

The use of the (Q)SAR tools in applying the Threshold of Toxicological Concern approach: substances in food contact materials as case study

S. Lapenna^a, A. Worth^a, R. Pinalli^b, C. Croera^c, A. Feigenbaum^c

^aEC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

^bUniversity of Parma, Parma, Italy

^cEuropean Food Safety Authority (EFSA), Parma, Italy

A Methodology for Determining Local Similarity of Molecules

A. Khlebnikov

Altai State Technical University, Barnaul, Russia

Definition of the Applicability Domain for the SNAr Reaction for Substituted Pyridines and Pyrimidines

S.J. Enoch^a, M.T.D. Cronin^a, T.W. Schultz^b

^aLiverpool John Moores University, Liverpool, England

^bUniversity of Tennessee, Knoxville (TN), USA

Analysis of the mutagenicity of nitrobenzenes in the Ames test by means of the JSM (John Stuart Mill) method

N.V. Kharchevnikova^a, V.G. Blinova^b, D.A. Dobrynin^b, V.S. Jurkov^a

^aA.N.Sysin Institute of Human Ecology and Environmental Health, Moscow, Russian Federation

^bAll-Russia Institute of Scientific and Technical Information, Moscow, Russian Federation

Structure-Activity Relationship of Novel Lactam Based Histone Deacetylase Inhibitors as Potential Anticancer Drugs

A. Jee Sun Yang^a, B. Tae-Gyu Chun^b, C. Gyoonhee Han^c

^aYonsei Biomolecule Research Initiative, Yonsei University, Seoul, Korea

^bCheil Industries Inc., Gyeonggi-do, Korea

^cTranslational Research Center for Protein Function Control, Yonsei University, Seoul, Korea

Simulating autoxidation kinetics for safety assessment of industrial chemicals

Mehmed^a, S. Ringeissen^b, J-R. Meunier^b, S. Kotov^a, S. Dimitrov^a, O. Mekenyan^a

^aUniversity "Prof. As. Zlatarov", Bourgas, Bulgaria

^bL’OREAL R&I, Aulnay-sous-Bois, FRANCE

Predicting biodegradation kinetics according to OECD 301B protocol

D. Georgieva^a, S. Dimitrov^a, N. Dimitrova^a, J. L’Haridon^b, L. Colombe^b, K. Jenner^c, M. Silvani^d, P. Reuschenbach^d, O. Mekenyan^a

^aUniversity "Prof. As. Zlatarov", Bourgas, Bulgaria

^bL'Oréal, Aulnay Sous Bois, France

^cGivaudan UK Ltd, Kent, United Kingdom

^dBASF SE, Ludwigshafen, Germany

CATALOGIC models for predicting biodegradation of chemicals

D. Nedelcheva^a, D. Georgieva^a, N. Dimitrova^a, S. Dimitrov^a, O. Mekenyan^a

^aUniversity “Prof. As. Zlatarov”, Bourgas, Bulgaria

Persistence of petroleum hydrocarbons in seawater: modeling versus experimental results

M.L. Paumen^a, D. Letinski^a, T. Parkerton^a, A. Redman^a

^aExxonMobil Biomedical Sciences, Annandale (NJ), US

Prioritization of chemicals according to their human health toxicity

C. Kuseva^a, A. Kesova^a, T. Pavlov^a, S. Temelkov^a, T. Zhechev^a, O. Mekenyan^a

^aUniversity "Prof. As. Zlatarov", Bourgas, Bulgaria

Evaluation of Bioconcentration Factors by Category Approach for Chemicals.

Y. Ikenaga, Y. Sakuratani, J. Yamada

National Institute of Technology and Evaluation, Tokyo, Japan

Chemical domain analysis of the cosmetic inventory of the COSMOS project

E. Fioravanzo^a, P. Alov^b, M. Cronin^c, S. Enoch^c, M. Fuart-Gatnik^d, J. Gasteiger^e, C. Manelfi^a, I. Pajeva^b, M. Pavan^a, C.H. Schwab^e, L. Terfloth^e, I. Tsakovska^b, A. Worth^d, C. Yang^f

^aS-IN Soluzioni Informatiche, Vicenza, Italy

^b Institute of Biophysics and Biomedical Engineering, Sofia, Bulgaria

^c Liverpool John Moores University, Liverpool, United Kingdom

^dEC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

^eMolecular Networks GmbH, Erlangen, Germany

^fALTAMIRA LLC, Columbus (OH), USA

Terrestrial Toxicity of (Benzo) Triazoles Modeled by QSAR

E. Papa, P.P. Roy, S. Kovarich, S. Cassani, L. Van der Wal, P. Gramatica

University of Insubria, Varese, Italy

In Silico Analysis of the Endocrine Activity of PFCs and BFRs

E. Papa^a, S. Kovarich^a, J. Li^b, P. Gramatica^a

^aUniversity of Insubria, Varese, Italy

^bLanzhou University, Lanzhou, China

Model Suite to Estimate the Air/Water Partition Coefficient of Organic Compounds at 25°C

R. Kühne^a, R.-U. Ebert^a, G. Schüürmann^a,b

^aHelmholtz Centre for Environmental Research - UFZ, Leipzig, Germany

^bTechnical University Bergakademie Freiberg, Freiberg, Germany

Cluster-based Molecular Docking Study for in silico Identification of Novel Hit Compounds as Potential Antitubercular Agents: 6-Fluoroquinolone Analogs

N. Minovski, A. Perdih, M. Novic, T. Solmajer,

National Institute of Chemistry, Ljubljana, Slovenia

Variable selection and mechanistic interpretation of transport mechanism of bilitranslocase

Š. Župerl^a, S. Passamonti^b, M. Novič^a

^aNational Institute of Chemistry, Ljubljana, Slovenia

^bUniversity of Trieste, Trieste, Italy

Prediction of Michael-acceptor reactivity and toxicity from quantum chemical reaction barriers

G. Schüürmann^a,b, D. Mulliner^a,b

^aHelmholtz Centre for Environmental Research - UFZ, Leipzig, Germany

^bTechnical University Bergakademie Freiberg, Freiberg, Germany

Predictive Assessment of the Aquatic Toxicity of Michael Acceptors Using a Kinetic Chemoassay with 4-Nitrobenzenethiol (NBT)

G. Schüürmann^a,b, R. Hiltrop^a,b, K. Eismann^c, A. Paschke^a

^aDepartment of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany

^bTechnical University Bergakademie Freiberg, Freiberg, Germany

^cDepartment of Proteomics, Helmholtz Centre for Environmental Research, Leipzig, Germany

Excess Toxicity of Organic Electrophiles in the Tetrahymena pyriformis Bioassay Informs about Reactive Modes of Action

G. Schüürmann^a,b, A. Laqua^a,b, A. Paschke^a

^aHelmholtz Centre for Environmental Research - UFZ, Leipzig, Germany

^bTechnical University Bergakademie Freiberg, Freiberg, Germany

A Computational Study on the P450-Catalysed Dealkylation and Denitrosation of Carcinogenic Nitrosamines

G. Schüürmann^a,b, L. Ji^a,b

^aHelmholtz Centre for Environmental Research - UFZ, Leipzig, Germany

^bTechnical University Bergakademie Freiberg, Freiberg, Germany

Modeling of antioxidant activity of a series of pulvinic acid derivatives and coumarine derivatives using counter-propagation artificial neural networks

Rok Martinčič^a, Igor Kuzmanovski^b, Alain Wagner^c, Marjana Novič^a

^aNational Institute of Chemistry, Ljubljana, Slovenia

^bUniverzitet “Sv. Kiril i Metodij”, Skopje, Macedonia

^cLaboratoire des Systèmes Chimiques Fonctionnels, Faculté de Pharmacie, Illkirch-Graffenstaden, France

Comparison of the results of QSAR models for bioconcentration factor

A. Lombardo, R.G. Diaza, E. Benfenati

Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy

How much experts agree on the evaluation of the results from QSAR models?

R.G. Diaza^a, A. Lombardo^a, E. Benfenati^a, Ilias^b

^aIstituto di Ricerche Farmacologiche Mario Negri, Milano, Italy

^bPatras University, Patras, Greece

Development of a new TTC (Threshold of Toxicological Concerns) database for cosmetics ingredients

C. Yang^a, K. Arvidson^b, M. Cronin^c, S. Enoch^c, E. Fioravanzo^d, K. Jacobs^b, J. Madden^c, A. Mostrag-Szlichtying^a, M. Pavan^d, A. Richarz^c, D. Rua^b, C. Schwab^e, L. Terfloth^e, V. Vitcheva^b,f, A.P Worth^b,g, J. Zaldivar-Comenges^g

^aAltamira LLC, Columbus (OH), USA

^bUS FDA CFSAN, College Park (MD), USA

^cLiverpool John Moores University, Liverpool, England

^dSoluzioni Informatiche srl, Vicenza, Italy

^eMolecular Networks GmbH, Erlangen, Germany

^fBulgarian Academy of Sciences, Sofia, Bulgaria

^gEC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

Comparison of the results of QSAR models for LD50

C. Milan, A. Esposito, A. Cassano, R.G. Diaza, E. Benfenati

Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy

Reducing False Positives in Oral Absorption Models

D. Newby^a, A. Freitas^b, T. Ghafourian^a

^aMedway School of Pharmacy, Universities of Kent and Greenwich, Kent, UK

^bSchool of Computing, University of Kent, Canterbury, Kent, UK

Prediction of physico-chemical properties in the context of the French PREDIMOL project

P. Rotureau^a, G. Fayet^a, V. Prana^a,c, C. Nieto^b, C. Adamo^c, B. Rousseau^d, B. Leblanc^e, X. Rozanska^e, P. Ungerer^e, D. André^f

^aINERIS, Verneuil-en-Halatte, France

^bIFP Energies Nouvelles, Rueil-Malmaison, France

^cChimie ParisTech, Paris, France

^dUniversité Paris-Sud, Orsay, France

^eMaterials Design, Montrouge, France

^fArkema, Pierre Benite, France

The Applicability Domain of Carcinogenicity Models Based on the Counter Propagation Artificial Neural Network Algorithm

N. Fjodorova, M. Novič

Nationa l Institute of Chemistry, Ljubljana, Slovenia

Design of reactivity model for Copper-catalyzed azide-alkyne cycloaddition reactions utilizing quantum chemical properties

S. Nandi^a, M. Chaumontet^b, F. Taran^b, M. Novič^a

^aNational Institute of Chemistry, Ljubljana, Slovenia

^bCEA, Saclay, France

The development of QSAR model for anti-prion activity predictionof therapeutic agents

K. Stopar, Š. Župerl, M. Novič

National Institute of Chemistry, Ljubljana, Slovenia

Nano- QSAR approach - accurate and efficient strategy for the cytotoxicity screening of metal oxide nanoparticles

A. Gajewicz^a,c, N.M. Schaeublin^b, E.I. Maurer^b, S.M. Hussain^b, J. Leszczynski^c, T Puzyn^a,c

^aUniversity of Gdańsk, Gdańsk, Poland

^bAir Force Research Laboratory, Wright-Patterson AFB, Ohio, USA

^cJackson State University, Jackson (MS), USA

Reversed-phase HPTLC retention data in correlation studies with in silico molecular descriptors and druglikeness properties of newly synthesized 5-(substituted benzylidene)thiazolidine-2,4-dione derivatives

T. Djaković -Sekulić^a, N Trišović^b, G. Ušćumlić^b

^aUniversity of Novi Sad, Novi Sad, Republic of Serbia

^bUniversity of Belgrade, Belgrade, Republic of Serbia

Assessment of hydroxylated metabolites of polychlorinated biphenyls as potential xenoestrogens: A QSAR comparative analysis.

P. Ruiz, O. Faroon, M. Mumtaz, J. Wheeler.

Agency for Toxic Substances and Disease Registry, Atlanta (GA), USA.

Prediction of (eco)toxicological properties of green chemicals: comparison of platforms

A.G. Maldonado

Rhodia Laboratoire du Futur, Pessac cedex, France.

Interpretable Ames mutagenicity predictions using statistical learning techniques

S.J. Webb^a,b, P. Krause^a, J.D. Vessey^b

^aUniversity of Surrey, Surrey, UK

^bLhasa Limited, Leeds, UK

Quantitative Structure Photodegradation Relationships for industrial chemicals – from expert judgments to half-lives

A. Rybacka^a, C. Rudén^b, Å. Bergman^c, P.L. Andersson^a

^aUmeå University, Umeå, Sweden

^bRoyal Institute of Technology, Stockholm, Sweden

^cStockholm University, Stockholm, Sweden

Modeling AhR mediated effects of PCDDs, PCDFs and PCBs in four different species

M. Ghorbanzadeh^a, K. van Ede^b, M. van Duursen^b, L. Poellinger^c, M. Larsson^a, P.L. Andersson^a

^aUmeå University, Umeå, Sweden

^bUtrecht University, Utrecht, The Netherlands

^cKarolinska Institute, Stockholm, Sweden

Physicochemical characterization of 1 840 951 congeners of Persistent Organic Pollutants with novel PrOPs database

K. Jagiełło^a, P. Urbaszek^a, A. Gajewicz^a, M. Haranczyk^b, T. Puzyn^a

^aUniversity of Gdansk, Gdansk, Poland

^bLawrence Berkeley National Laboratory, Berkeley (CA), USA

A Decision-Oriented Approach for Selecting Insecticide Candidates for Vector Control

J. Devillers^a, L. Lagadic^b, O. Yamada^c

^aCTIS, Rillieux La Pape, France.

^bINRA, Rennes cedex, France.

^cANSES, Maisons-Alfort Cedex, France.

A QSAR-PBPK approach applied to the in silico predictionof polychlorinated biphenyls (PCBs) exposure during gestation.

P. Ruiz^a, M. Ray^b, S. Li^c, M. Mumtaz^a, J. Fisher^d

^aAgency for Toxic Substances and Disease Registry, Atlanta (GA), USA

^bUniversity of South Carolina, Columbia (SC), USA.

^cMedical College of Georgia, Augusta, (GA,) USA

^dUSFDA, National Center for Toxicological Research, Jefferson (AR), USA

The predictivity of CoMFA model and its application to stereoselective binding recognition of β2-adrenoceptor agonists

E.E. Rutkowska^a, A. Płazińska^a, K. Jóźwiak^a, I.W. Wainer^b

^aMedical University of Lublin, Lublin, Poland

^bNational Institute on Aging, National Institutes of Health, Baltimore (MD), USA

CADASTER QSPR THESAURUS database

I.V. Tetko, I. Sushko, S. Brandmaier, P. Gramatica, E. Papa, S. Kovarich, B. Bhhatarai, M. Durjava, N. Jeliazkova, U. Sahlin, M. Rahmberg, W.J.G.M. Peijnenburg

www.cadaster.eu

Comparison of the results of QSAR models for mutagenicity

C. Milan, A. Cassano, N.G. Bakhtyari, A. Roncaglioni, E. Benfenati

Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy

Chemical grouping and read-across to assess toxicity

S. Chavan, B.C.G. Karlsson, A.M. Rosengren, T. Öberg and I.A. Nicholls

Linnaeus University, Kalmar, Sweden

Human farnesyl pirophosphate synthase (FPPS) inhibition by aminobisphosphonates. a 3D-QSAR study.

D. Fernández-Payeras, J. Ortega-Castro, J. Frau

Universitat de les Illes Balears, Palma de Mallorca, Spain.

Hybrid Classification/Regression Approach to QSPR Modelling of Polyphenol Antioxidant Activities: Maximal Spin Density on Phenoxyl Radicals as a Useful Descriptor in Kinetic Assays

P. Alov, I. Tsakovska, I. Pajeva

Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria

Hybrid Classification/Regression Approach to QSPR Modelling of Polyphenol Antioxidant Activities: Activity-Based Threshold Classification in Stoichiometric Assays

P. Alov, I. Tsakovska, I. Pajeva

Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria

Prediction of Immobilised Artificial Membrane Chromatography Retention Factors Using Theoretical Structural Fragments and Features

M.R. Ledbetter^a, G. Hodges^a, S. Gutsell^a, S.M. O’Connor^a, J.C. Madden^b, M.T.D. Cronin^b

^aUnilever Research, Sharnbrook, Bedfordshire, England

^bLiverpool John Moores University, Liverpool, England

Identification of novel CYP2A6 inhibitors by virtual screening

M. Rahnasto, H. Raunio, C. Wittekindt, K. Salminen, J. Leppänen, R. Juvonen, A. Poso, M. Lahtela-Kakkonen

University of Eastern Finland, Kuopio, Finland

Structure-Activity Relationship Study of Trifluoromethylketones: Inhibitors of Insect Juvenile Hormone Esterase

A. Doucet-Panaye^a, J.P. Doucet^a, J. Devillers^b

^aITODYS, Paris Diderot, France

^bCTIS, Rillieux La Pape, France

Performance, Reliability and Robustness - A comparison of several experimental design strategies

S. Brandmaier^a, I.V. Tetko^a,b

^aHelmholtz Zentrum München, Neuherberg, Germany

^beADMET GmbH, Neuherberg, Germany

The application of the k-Medoid clustering for representative subset selection in QSAR modeling

S. Brandmaier^a, T. Öberg^b, I.V. Tetko^c

^aHelmholtz Zentrum München, Neuherberg, Germany

^bLinnaeus University, Kalmar, Sweden

^ceADMET GmbH, Neuherberg, Germany

Enhancing the quality QSAR modeling of human cytochrome P450 inhibition by using an applicability domain approach

S. Novotarskyi^a, Iurii Sushko^a, R. Koerner^a, I.V. Tetko^b

^ceADMET GmbH, Neuherberg, Germany

^bHelmholtz Zentrum München, Neuherberg, Germany

Subchronic Oral and Inhalation Toxicities: Attempt for Modeling and Prediction

K. Tämm^a, D. Dobchev^b, M. Karelson^a

^aUniversity of Tartu, Tartu, Estonia

^bMolcode Ltd., Tartu, Estonia

Quantitative property-property relationships for predicting macrolevel and microlevel pharmacokinetics of inhaled chemicals in rats

T. Peyret, K. Krishnan

Université de Montréal, Montréal, Canada

A new set of algal growth inhibition data for fifty baseline chemicals

V. Aruoja^a, U.Maran^b, A. Kahru^a

^aNational Institute of Chemical Physics and Biophysics, Tallinn, Estonia

^bUniversity of Tartu, Tartu, Estonia

Quantitative Structure-Activity Relationship Modelling of Structural Effects in the Gas Phase Hydrogen Abstraction Reactions for Compounds with General Structure R - H, using molecular descriptors

M. Moosus, R. Hiob, U. Maran

University of Tartu, Tartu, Estonia