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Recent publications

T. Pavlov, M. Todorov, G. Stoyanova, P. Schmieder, H. Aladjov, R. Serafimova and O. Mekenyan
Conformational Coverage by a Genetic Algorithm: Saturation of Conformational Space.
J. Chem. Inf. Model., 47, 851-863, 2007.
D. W. Roberts, G. Patlewicz, S. D. Dimitrov, L. K. Low, A. O. Aptula, P. S. Kern, G. D. Dimitrova, M. I. H. Comber, R. D. Phillips, J. Niemelä, C. Madsen, E. B. Wedebye, P. T. Bailey, and O. G. Mekenyan
TIMES-SS—A Mechanistic Evaluation of an External Validation Study Using Reaction Chemistry Principles.
Chem. Res. Toxicol., 20(9), 1321-1330, 2007.
R. Serafimova, M. Todorov, D. Nedelcheva, T. Pavlov, Y. Akahori, M. Nakai and O. Mekenyan
QSAR and mechnistic interpretation of estrogen receptor binding.
SAR and QSAR in Environ. Research, 18 (3-4), 389-421, 2007
Supporting materials: Table1
S. Dimitrov, T. Pavlov, D. Nedelcheva, P. Reuschenbach, M. Silvani, R. Bias, M. Comber, L. Low, C. Lee, T. Parkerton and O. Mekenyan.
A kinetic model for predicting biodegradation.
SAR and QSAR in Environ. Research, 18(5), 443-457, 2007.
R. Serafimova , M. Todorov , T. Pavlov , S. Kotov , E. Jacob , A. Aptula and O. Mekenyan.
Identification of the Structural Requirements for Mutagencitiy, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model.
Chem. Res. Toxicol., 20 (4), 662-676, 2007.
A. V. Weisbrod, L. P. Burkhard, J. Arnot, O. Mekenyan, P. H. Howard, C. Russom, R. Boethling, Y. Sakuratani, T. Traas, T. Bridges, C. Lutz, M. Bonnell, K. Woodburn and T. Parkerton.
Workgroup Report: Review of Fish Bioaccumulation Databases Used to Identify Persistent, Bioaccumulative, Toxic Substances
Environ. Health Perspect., 115(2), 255–261, 2007.
O. Mekenyan, S. Dimitrov, N. Dimitrova, G. Dimitrova, T. Pavlov, G. Chankov, S. Kotov, K. Vasilev and R. Vasilev.
Metabolic activation of chemicals: in-silico simulation.
2006, SAR and QSAR in Environ. Research 17(1), 107-120.
N. Nikolov, V. Grancharov, G. Stoyanova, T. Pavlov, O. Mekenyan.
Representation of Chemical Information in OASIS Centralized 3D Database for Existing Chemicals.
J. Chem. Inf. Model., 46(6), 2537-2551, 2006.
V. Kamenska, L. Dourmishev, A. Dourmishev, R. Vasilev, O. Mekenyan.
Quantitative Structure-Activity Relationship Modeling of Dermatomyositis Activity of Drug Chemicals.
Arzneim.-Forsch./Drug Res. 56, No. 12, 856-865, 2006.
O. G. Mekenyan, S.D. Dimitrov, T.S. Pavlov, and G.D. Veith.
POPs: A QSAR system for creating PBT profiles of chemicals and their metabolites.
2005, SAR and QSAR in Environ. Research, 16(1-2), 103-133
S.D. Dimitrov, L.K. Low, G.Y. Patlewicz, P.S. Kern, G. D. Dimitrova, M.H.I. Comber, R.D. Phillips, J. Niemela, P.T. Bailey, O.G. Mekenyan.
Skin sensitization: Modeling Based on Skin Metabolism Simulation and Formation of Protein Conjugates.
International Journal of Toxicology, 24, 189-204, 2005.
Supporting materials: Table1
S.D. Dimitrov, G. D. Dimitrova, T. Pavlov, N. Dimitrova, G.Y. Patlewicz, J. Niemela, O.G. Mekenyan.
A stepwise approach for defining applicability domain of SAR and QSAR models.
J. Chem. Inf. Modeling, 45(4) 839-849, 2005.
Dimitrov A, N. Dimitrova A, T. Parkerton, M. Comber, M. Bonnell, O. Mekenyan.
Base-line model for identifying the bioaccumulation potential of chemicals.
2005, SAR and QSAR in Environ. Research, 16 (6), 531 - 554.
S. Dimitrov,Y. Koleva, T. Wayne Schultz, J. D. Walker and Ovanes Mekenyan
Interspecies Quantative Structure-Activity Relationship model for aldehydes: Aquatic Toxicity
2004, Environmental Toxicology and Chemistry, 23, 2,463-470
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Dimitrov, S. D., V.B.Kamenska, J. D. Walker, W. Windle, R. Purdy, M. Lewis, O. G. Mekenyan.
Predicting the biodegradation products of perfluorinated chemicals using CATABOL.
2004, SAR and QSAR in Environ. Research 15(1), 69-82.
Mekenyan, O.G., S.D. Dimitrov, T. S. Pavlov, G. D. Veith.
A Systems Approach to Simulating Metabolism in Computational Toxicology. I. The TIMES Heuristic Modelling Framework.
2004, Current Pharmaceutical Design 10(11), 1273-1293.
Mekenyan, O. G., N. Nikolova, P. Schmieder, G.D. Veith.
COREPA-M: A Multi-Dimensional Formulation of COREPA
2004, QSAR & Combinatorial Science 23, 5-18.
Mekenyan, O.G., S. Dimitrov, R. Serafimova, E. Thompson, S. Kotov, N. Dimitrova, J. Walker.
Identification of the structural requirements for mutagencitiy, by incorporating molecular flexibility and metabolic activation of chemicals I. TA100 Model.
2004, Chem. Res.Toxicol. 17(6):753-766.
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O. G. Mekenyan, T. Pavlov, V. Grancharov, P. Schmieder and G. Veith.
2D-3D Migration of Large Chemical Inventories with Conformational Multiplication. Application of the Genetic Algorithm.
2004, J. Chem. Inf. Comput. Sci., 45, 283-292
Walker JD, Dimitrova N, Dimitrov S, Mekenyan OG and Plewak D.
Use of QSAR to promote More Cost Effective Use of Chemical Monitoring Resources. 2. Screening Chemicals for Half Lives, Henry's Low Constants, Ultimate Biodegradation Potential, Modes of Toxic Action and Bioavailability.
2004, Water Qual. Res J Canada 39(1):41-50.
J. D. Walker, Y. K. Koleva, S. D. Dimitrov, O. G. Mekenyan.
QSARs for predicting acute toxicity of aldehydes to aquatic organisms,
2004, chapt. 9, QSARs for Predicting Ecological Effects of Chemicals, SETAC Press, Pensacola,Florida.
K. Thomas, J. Balam, M. Hurst, Z. Nedyalkova and O. Mekenyan.
Potency and characterization of estrogen-receptor agonists in United Kingdom estuarine sediments.
Environmental Toxicology and Chemistry, Vol. 23, No. 2, pp. 471-479, 2004.
Dimitrov S.D., N.C. Dimitrova, J.D. Walker, G.D. Veith, O.G. Mekenyan.
Bioconcentration potential predictions based on molecular atributes - An early worning system for chemicals found in humans, fish and wildlife.
2003, QSAR Comb. Sci., 22, 58-68.
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Dimitrov, S.D., O.G. Mekenyan, S. Karabunarliev, G.D. Sinks, T.W. Schultz.
Global Modeling of Narcotic Chemicals: Ciliate and Fish Toxicity.
2003, J. Mol. Structure (THEOCHEM), 622:63-70.
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Dimitrov S., Y. Koleva, M. Lewis, R. Breton, G. Veith, O. Mekenyan.
Modeling mode of action of industrial chemicals: Application using chemicals on Canada`s Domestic Substances List (DSL).
2003, QSAR Comb. Sci., 22, 5-17.
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Mekenyan, O., N. Nikolova, P. Schmieder.
Dynamic 3D QSAR techniques: application in toxicology
2003, J. Mol. Structure (THEOCHEM), 622:147-165.
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Walker, J. D., S. Dimitrov, O. Mekenyan.
Using HPV Chemical Data to Develop QSARs for Non-HPV Chemicals: Opportunities to Promote More Efficient Use of Chemical Testing Resources
2003, QSAR Comb. Sci., 22(3), 386-395.
O.G. Mekenyan, S.H. Karabunarliev, N. Nikolova, D. Dimitrov, J. Ivanov, S. Djiev, V. Grancharov, and N. Nikolov.
The OASIS Tools for Fuzzy Modeling of Chemical Structures: Applications for Toxicity Screening of the EU and US EPA Inventories.
In: Walker J. (ed.) Quantitative Structure Activity Relationships in Environmental Sciences - VIII. SETAC Press, Pensacola FL USA, 2003.
. O. Mekenyan, S. Dimitrov, P. Schmieder, and G. Veith.
In Silico Modelling of Hazard Enpoints: Current Problems and Perspectives.
2003, SAR and QSAR in Environ. Research, 14 (5-6), 361-371.
Ankley, G.T., O. Mekenyan, V. Kamenska, P. Schmieder, S. Bradbury.
Reactivity Profiles of Ligands of Mammalian Retinoic Acid Receptors:A Preliminary Corepa Analysis. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.
2002, SAR and QSAR in Environ. Research, 13 (2) 365-377.
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Dimitrov S.D., N.C. Dimitrova, J.D. Walker, G.D. Veith, O.G. Mekenyan.
Predicting Bioconcentration Factors of Highly Hydrophobic Chemicals: Effects of Molecular Size
2002, Pure Appl. Chem. (TEOCHEM), 74, (10), 1823-1830.
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Jaworska, J., S. Dimitrov, N. Nikolova, P. Masscheleyn, O. Mekenyan.
Probabilistic Assessment of Biodegradability Based on Metabolic Pathways: CATABOL System. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - I
2002, SAR and QSAR in Environ. Research, 13 (2) 307-323.
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Karabunarliev, S.H., N. Nikolova, N. Nikolov, O.G. Mekenyan.
Rule Interpreter: A chemical language that implements decision rules based on molecular structure.
2002, J. Mol. Structure (THEOCHEM), 622:53-62.
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Mekenyan, O.
Dynamic QSAR Techniques: Application in Drug Design and Toxicology.
2002, Curr. Pharm. Design. 8, 1605-1621.
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Mekenyan, O., V. Kamenska, R.Serafimova, L.Poellinger, A. Brower, J. Walker.
Development and Validation of an Average Mammalian Estrogen Receptor-Based QSAR Model. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.
2002, SAR and QSAR in Environ. Research 13 (6) 579-595.
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Schmieder, P., Y. Koleva, O. Mekenyan.
A reactivity pattern for discrimination of ER agonism and antagonism based on 3-D molecular attributes. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.
2002, SAR and QSAR in Environ. Research, 13 (2) 353-364.
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Schmieder, P., O. Mekenyan, S. Bradbury, G. Veith.
QSAR Prioritization of Chemical Inventories for Endocrine Disruptor Testing. Proceedings of the SCOPE/IUPAC International Symposium on Endocrine Active Substances
2002, Yokohama, Japan, Nov. 17-21, (in press).
Serafimova, R., J. Walker, O. Mekenyan.
Androgen Receptor Binding Affinity of Pesticide "Active" Formulation Ingredients. QSAR Evaluation by COREPA Method. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.
2002, SAR and QSAR in Environ. Research, 13 (1) 127-134.
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S. Dimitrov, O. Mekenyan, J. Walker.
Non-Linear models for predicting bioconcentration and acute toxicity of narcotic chemicals.
In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.; SAR and QSAR in Environ. Research, 13 (1) 177-184 (2002).
D. T. Stanton, S. Dimitrov, V. Grancharov and O. Mekenyan.
Charged partial surface area (CPSA) descriptors. QSAR Applications.
In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.; SAR and QSAR in Environ. Research,13 (2) 341-353 (2002).
D. Dimov, Z. Nedyalkova, S. Haladjova, G. Schuurmann and O. Mekenyan.
QSAR Modeling of Antimycobacterial Activity and Activity Against Other bacteria of 3-Formyl Rifamycin SV Derivatives.
2001, Quant. Struct.-Act. Relat. 20, 298-318
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Bradbury, S., V. Kamenska, P. Schmieder, G. Ankley, O. Mekenyan.
A Computationally-Based Identification Algorithm for Estrogen Receptor Ligands.Part I. Predicting hER" Binding Affinity
2000, Toxicol. Sci. 58:253-269.
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Dimitrov, S., O.G. Mekenyan, T.W. Schultz.
Interspecies modeling of narcotics toxicity to aquatic animals
2000, Bull. Environ. Contam. Toxicol., 65, 399-406.
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Dimitrov, S., R. Breton, D. Mackdonald, J. Walker, O. Mekenyan.
Quantitative prediction of biodegradability, metabolite distribution and toxicity of stable metabolites. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - I
2000, SAR and QSAR in Environ. Research,13 (3-4) 445-455.
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Mekenyan, O.G., V. Kamenska, P. Schmieder, G. Ankley, S. Bradbury.
A Computationally-Based Identification Algorithm for Estrogen Receptor Ligands. Part II. Evaluation of a hER" Binding Affinity Model
2000, Toxicol. Sci. 58: 270-281.
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Schmieder, P.K., A.O. Aptula, E. J. Routledge, J.P. Sumpter, O.G.Mekenyan.
Estrogenicity of Alkylphenolic Compounds: A 3-D Structure Activity Evaluation of Gene Activation.
2000, Environ. Toxicol. Chem. 19(7):1727-1740.
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Versteeg, D., V. Kamenska, O. Mekenyan.
A Surfactants Structure-Toxicity Study Based on the Dynamic QSAR Method. In: Quantitative Structure-Activity Relationships and Endocrine Disruption, Walker, J. D. (ed.)
2000, SETAC Press: Pensacola, FL, USA (in press).
Mekenyan, O.G., N. Nikolova, S. Karabunarliev, S. Bradbury, G. Ankley, B Hansen.
New Developments in a Hazard Identification Algorithm For Hormone Receptor Ligands.
1999, Quant. Struct.-Act. Relat. 18:139-153.
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Mekenyan, O.G., D. Dimitrov, N. Nikolova, S. Karabunarliev.
Conformational Coverage by a Genetic Algorithm.
1999, Chem. Inf. Comput. Sci. 39/6, 997-1016.
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O.G. Mekenyan, D. Dimitrov, N. Nikolova and S. Karabunarliev.
Conformational Coverage by a Genetic Algorithm.
Chem. Inf. Comput. Sci. 39/6, 997-1016 (1999).
V.Kamenska, J. Ivanov and O. Mekenyan.
The COREPA Approach to lead generation: an application to ACE-inhibitors.
European J. Med. Chem. 34, 687-699 (1999).
Bradbury, S.P., O.G. Mekenyan, G.T. Ankley.
The role of ligand flexibility in predicting biological activity: Structure-activity relationships for aryl hydrocarbon, estrogen and androgen receptor binding affinity.
1998, Environ. Sci. Technol. 17:15-25.
Ivanov, J.M., O.G. Mekenyan, S.P. Bradbury, G. Schuurmann. 1998.
A Kinetic Analysis of the Conformational Flexibility of Steroids.
1998, Quant Str-Act. Relat. 17:437-449.
Kosian, P.A., E. Makynen, Ph. Monson, D. Mount, A. Spacie, O. Mekenyan, G.Ankley.
Application of toxiicity-based fractionation techniques and structure-Activity Relationship Models for the identification of Phoototoxic Polycyclic Aromatic Hydrocarbons in Sediment Pore Water.
1998, Environmental Toxicology and Chemistry, 6:1021-1033.
Mekenyan O.G., J.M. Ivanov, S.H. Karabunarliev, B. Hansen, G.T. Ankley, S.P. Bradbury.
A New Approach for estimating 3-D similarity that incorporates molecular flexibility. In: Chen F, Schuurmann G (eds) Quantitative structure activity relationships in environmental sciences - VII.
1998, SETAC Press, Pensacola FL USA, pp.39-57.
Ankley, G., S.P. Bradbury, J. Hermens, O.G. Mekenyan, K.-E. Tollefsen.
Current approaches to the use of structure activity relationships (SARs) in identifying the hazards of endocrine-disrupting chemicals to wildlife.
Proceedings of the EMWAT Workshop, The Netherlands, April 1997, SETAC-Europe, 19-40.
Mekenyan, O.G., D. Roberts, W. Karcher.
MO-Parameters as Predictors of Skin Sensitization Potential of Halo- and Pseudohalobenzenes Acting as SNAr Electrophiles
1997, Chem. Res.Toxicol. 10:994-1000.
Mekenyan, O.G., J. Ivanov, S. Karabunarliev, S. Bradbury, G. Ankley, W. Karcher.
A Computationally-Based Hazard Identification Algorithm That Incorporates Ligand Flexibility.
1997, Environ. Sci. Technol. 31:3702-3711.
Bradbury, S.P., O.G. Mekenyan, G.T. Ankley.
Quantitiative Structure-Activity Relationships For Polychlorinated Hydroxybiphenyl Estrogen Receptor Binding Affinity: An Assessment of Confomer Flexibility
1996, Environ. Chem. Toxicol. 15:1945-1954.
Karabunarliev, S.H., O.G. Mekenyan, W.Karcher, C.L. Russom, S.P. Bradbury.
Quantum-chemical descriptors for estimating the acute toxicity of electrophiles to the fathead minnow (Pimephales promelas). An analysis based on molecular mechanism.
1996, Quant. Struct.-Act. Relat. 15:302-310.
Karabunarliev, S.H., O.G. Mekenyan, W.Karcher, C.L. Russom, S.P. Bradbury.
Quantum-chemical descriptors for estimating the acute toxicity of substituted benzenes to the guppy (Poecilia reticulata) and fathead minnow (Pimephales promelas).
1996, Quant. Struct.-Act. Relat. 15:311-320.
Mekenyan, O.G., T.-W. Schultz, G.D. Veith, V.B. Kamenska.
"Dynamic" QSAR for Semicarbazide-induced Mortality in Frog Embryo.
1996, J. Appl. Toxicol. 16:355-363.
Mekenyan, O.G., P.A. Kosian, D.R. Mount, E.A. Makynen, D.J. Call, G.T. Ankley.
Identification of Phototoxic Polycyclic Hydrocarbons in Sediments Through Sample Fractionation and QSAR Analysis.
1996, SAR and QSAR in Environ. Research, 5:177-183.
Mekenyan, O.G., I. Sbrana, G. Turchi.
QSAR For Clastogenic Effects Induced By Regioisomers of PAH Quinones.
1996, Polycyclic Aromatic Compounds, 11:253-260.
Mekenyan, O.G., S.P. Bradbury, V.B. Kamenska.
Estimating One-Electron Reduction Potentials of Quinones,
1996, SAR and QSAR in Environ. Research, 5:225-268.
Mekenyan, O.G., G.D. Veith, D.J. Call, G.T. Ankley.
A QSAR Evaluation of Ah Receptor Binding of Halogenated Aromatic Xenobiotics
1996, Environ. Health Perspect 104:1302-1310.
O. Mekenyan, St. Karabunarliev, J. Ivanov, and D. Dimitrov.
The OASIS Computer System and its New Tools for QSAR Studies; in Industrial Information anf Design Issues, J.-E. Dubois and N. Gershon (Eds.)
Springer, Berlin, 1996, pp.113-124.
Bradbury, S.P., O.G. Mekenyan, G.D. Veith, N. Zaharieva.
SAR Modeling of Futile Metabolic Processes. One-Electron Reduction of Quinones, Phenols and Nitrobenzenes
1995, SAR and QSAR in Environ. Research. 4:109-124.
Mekenyan, O.G., G.T. Ankley, G.D. Veith, D.J. Call.
QSARs For Photoinduced Toxicity of Aromatic Compounds.
1995, SAR and QSAR in Environ. Research 4:139-145.
Veith, G.D., O.G. Mekenyan, G. T. Ankley, D.J. Call.
A QSAR Analysis of Substituent Effects on the Photo-Induced Acute Toxicity of PAHs
1995, Chemosphere 30:2129-2142.
Veith, G.D., O.G. Mekenyan, G.T. Ankley, D.J. Call.
QSAR Evaluation of a-Terthienyl Phototoxicity
1995, Environ. Sci. Technol. 29:1267-1272.
Ivanov, J.M., S.H. Karabunarliev, O.G. Mekenyan.
3DGEN: A system For an Exhaustive 3D Molecular Design.
1994, J. Chem. Inf. Comput. Sci. 34: 234-243.
Mekenyan, O.G., J.M. Ivanov, G.D. Veith, S.P. Bradbury.
DYNAMIC QSAR: A New Search For Active Conformations and Significant Stereoelectronic Indice
1994, Quant. Struct.-Act. Relat. 13, 302-307.
Mekenyan, O.G., G. Veith.
Relationships Between Descriptors for Hydrophobicity and Soft Electrophilicity in Predictive Toxicology
1994, SAR and QSAR in Environ. Research. 1:335-344.
Mekenyan, O.G., G.D. Veith.
The Electronic Factor in QSAR: MO-Parameters, Competing Interactions, Reactivity and Toxicity
1994, SAR QSAR Environ. Res. 2:129-143.
Mekenyan, O.G., G.T. Ankley, G.D. Veith, D.J. Call.
QSARs For Photo-Induced Toxicity: I. Acute Lethality of PAHs to Daphnia Magna.
1994, Chemosphere 28:567-582.
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Mekenyan, O.G., G. T. Ankley, G. D. Veith, D.J. Call.
The Relation Between Ground and Excited Molecular States of PAHs and Their Photo-induced Toxicity to Daphnia Magna
1994, QSAR in Environ. Research. 2:237-247.
Mekenyan, O.G., S. Karabunarliev, J. Ivanov, D. Dimitrov.
A New Development of the OASIS Computer System For Modeling Molecular Properties
1994, Computers & Chemistry, 18:173-187.
Mekenyan, O.G., G. Veith, S. Bradbury, C. Russom.
Structure-Toxicity Relationship for a, b- Unsaturated Alcohols in Fish (Pimephales Promelas).
1993, Quant. Struct.-Act. Relat. 12:132-136.
Veith, G.D., O.G. Mekenyan.
A QSAR Approach for Estimating the Aquatic Toxicity of Soft Electrophiles [QSAR for Electrophiles]
1993, Quant. Struct.-Act. Relat. 12:349-356.
O.G. Mekenyan, G. Veith, S. Bradbury and C. Russom
A QSAR Approach to Estimating the Toxicity of Unsaturated Alcohols to the Fathead Minnow (Pimephales Promelas).
Quant. Struct.-Act. Relat. 12, 132-136 (1993).
O.G. Mekenyan, J. Ivanov, S. Karabunarliev, B. Hansen, G. Ankley and S.Bradbury.
A New Approach for Estimating Three-Dimensional Similarity That Incorporates Molecular Flexibility In: Proceedings of the 7th International Workshop on QSAR in Environmental Sciences
Elsinore, Denmark., F. Chen, Ed., SETAC Press, Pensacola FL USA, (in press).
S. Karabunarliev, S. Dimitrov, N. Nikolova, and O. Mekenyan.
Prediction of Acute Aquatic Toxicity of Noncongeneric Chemicals: Rule-based and Quantitative Structure-Activity Relationships.
In: Walker J.(ed) Quantitative Structure Activity Relationships in Environmental Sciences - VIII. SETAC Press, Pensacola FL USA (in press).
T.W. Schultz and O.G. Mekenyan.
Response-surface analyses: A comparison of two approaches to predicting acute toxicity.
In: Walker J.(ed) Quantitative Structure Activity Relationships in Environmental Sciences - VIII. SETAC Press, Pensacola FL USA (in press).