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  1. A. Y. Sedykh and G. Klopman. A structural analogue approach to the prediction of the octanol-water partition coefficient. J Chem Inf.Model. 46 (4):1598-1603, 2006.

  2. G. Klopman and H. Zhu. Recent methodologies for the estimation of n-octanol/water partition coefficients and their use in the prediction of membrane transport properties of drugs. Mini.Rev.Med.Chem 5 (2):127-133, 2005.

  3. T. I. Netzeva, A. Worth, T. Aldenberg, R. Benigni, M. T. Cronin, P. Gramatica, J. S. Jaworska, S. Kahn, G. Klopman, C. A. Marchant, G. Myatt, N. Nikolova-Jeliazkova, G. Y. Patlewicz, R. Perkins, D. Roberts, T. Schultz, D. W. Stanton, J. J. van de Sandt, W. Tong, G. Veith, and C. Yang. Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52. Altern.Lab Anim 33 (2):155-173, 2005.

  4. Gilles Klopman, Julian Ivanov, Roustem Saiakhov and Suman Chakravarti. MC4PC – An Artificial Intelligence Approach to the Discovery of Structure Toxic Activity Relationships (STAR). Predictive Toxicology Book, Christoph Helma, Ed., 2005, p 423-457.

  5. G. Klopman, S. K. Chakravarti, H. Zhu, J. M. Ivanov, and R. D. Saiakhov. ESP: a method to predict toxicity and pharmacological properties of chemicals using multiple MCASE databases. J Chem Inf.Comput.Sci. 44 (2):704-715, 2004.

  6. G. Klopman, H. Zhu, M. A. Fuller, and R. D. Saiakhov. Searching for an enhanced predictive tool for mutagenicity. SAR QSAR Environ.Res. 15 (4):251-263, 2004.

  7. G. Klopman, S. K. Chakravarti, N. Harris, J. Ivanov, and R. D. Saiakhov. In-silico screening of high production volume chemicals for mutagenicity using the MCASE QSAR expert system. SAR and QSAR in Environmental Research 14 (2):165-180, 2003.

  8. G. Klopman and S. K. Chakravarti. Structure-activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system. Chemosphere 51 (6):445-459, 2003.

  9. G. Klopman and S. E. Stuart. Multiple computer-automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri. Environmental Toxicology and Chemistry 22 (3):466-472, 2003.

  10. G. Klopman and S. K. Chakravarti. Screening of high production volume chemicals for estrogen receptor binding activity (II) by the MultiCASE expert system. Chemosphere 51 (6):461-468, 2003.

  11. G. Klopman, S. K. Chakravarti, N. Harris, J. Ivanov, and R. D. Saiakhov. In-silico screening of high production volume chemicals for mutagenicity using the MCASE QSAR expert system. SAR QSAR Environ.Res. 14 (2):165-180, 2003.

  12. G. Klopman, H. Zhu, G. Ecker, and P. Chiba. MCASE study of the multidrug resistance reversal activity of propafenone analogs. J Comput.Aided Mol.Des 17 (5-6):291-297, 2003.

  13. G. Klopman and S. K. Chakravarti. Screening of high production volume chemicals for estrogen receptor binding activity (II) by the MultiCASE expert system. Chemosphere 51 (6):461-468, 2003.

  14. G. Klopman and S. K. Chakravarti. Structure-activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system. Chemosphere 51 (6):445-459, 2003.

  15. G. Klopman, L. R. Stefan, and R. D. Saiakhov. ADME evaluation 2. A computer model for the prediction of intestinal absorption in humans. European Journal of Pharmaceutical Sciences 17 (4-5):253-263, 2002.

  16. G. Klopman and A. Sedykh. An MCASE approach to the search of a cure for Parkinson's Disease. BMC.Pharmacol. 2 (1):8, 2002.

  17. J. Damborsky, E. Rorije, A. Jesenska, Y. Nagata, G. Klopman, and W. J. Peijnenburg. Structure-specificity relationships for haloalkane dehalogenases. Environ.Toxicol.Chem 20 (12):2681-2689, 2001.

  18. G. Klopman and H. Zhu. Estimation of the aqueous solubility of organic molecules by the group contribution approach. Journal of Chemical Information and Computer Sciences 41 (2):439-445, 2001.

  19. G. Klopman and H. Zhu. Estimation of the aqueous solubility of organic molecules by the group contribution approach (vol 41, pg 439, 2001). Journal of Chemical Information and Computer Sciences 41 (4):1096-1097, 2001.

  20. A. Sedykh, R. Saiakhov, and G. Klopman. META V. A model of photodegradation for the prediction of photoproducts of chemicals under natural-like conditions. Chemosphere 45 (6-7):971-981, 2001.

  21. S. G. Grant, Y. P. Zhang, G. Klopman, and H. S. Rosenkranz. Modeling the mouse lymphoma forward mutational assay: the Gene- Tox program database. Mutation Research-Genetic Toxicology and Environmental Mutagenesis 465 (1-2):201-229, 2000.

  22. G. Klopman, L. Stefan, and R. D. Saiakhov. New approach to the evaluation of bioavailability of drugs. Abstracts of Papers of the American Chemical Society 220:33-COMP, 2000.

  23. G. Klopman, R. Saiakhov, and H. S. Rosenkranz. Multiple computer-automated structure evaluation study of aquatic toxicity II. Fathead minnow. Environmental Toxicology and Chemistry 19 (2):441-447, 2000.

  24. R. D. Saiakhov, L. R. Stefan, and G. Klopman. Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs. Perspectives in Drug Discovery and Design 19 (1):133-155, 2000.

  25. Rosenkranz HS, Mersch-Sundermann V, Klopman G SOS chromotest and mutagenicity in Salmonella: evidence for mechanistic differences MUTAT RES-FUND MOL M 431: (1) 31-38 DEC 16 1999
  26. Rosenkranz HS, Karol MH Chemical carcinogenicity: can it be predicted from knowledge of mutagenicity and allergic contact dermatitis? MUTAT RES-FUND MOL M 431: (1) 81-91 DEC 16 1999
  27. Rusinko A, Farmen MW, Lambert CG, et al. Analysis of a large structure/biological activity data set using recursive partitioning J CHEM INF COMP SCI 39: (6) 1017-1026 NOV-DEC 1999
  28. Wang JS, Lai LH, Tang YQ Structural features of toxic chemicals for specific toxicity J CHEM INF COMP SCI 39: (6) 1173-1189 NOV-DEC 1999
  29. Klopman G, Saiakhov R, Rosenkranz HS, et al. Multiple Computer-Automated Structure Evaluation program study of aquatic toxicity 1: Guppy ENVIRON TOXICOL CHEM 18: (11) 2497-2505 NOV 1999
  30. Gomez J, Macina OT, Mattison DR, et al. Structural determinants of developmental toxicity in hamsters TERATOLOGY 60: (4) 190-205 OCT 1999
  31. Rosenkranz HS, Mersch-Sundermann V, Klopman G Structural determinants of developmental toxicity in hamsters TERATOLOGY 60: (4) 190-205 OCT 1999
  32. Rosenkranz HS, Cunningham AR, Zhang YP, et al. Applications of the case/multicase SAR method to environmental and public health situations SAR QSAR ENVIRON RES 10: (2-3) 263-276 1999
  33. Rosenkranz HS, Cunningham AR, Zhang YP, et al. Development, characterization and application of predictive-toxicology models SAR QSAR ENVIRON RES 10: (2-3) 277-298 1999
  34. Klopman G, Tu M Diversity analysis of 14 156 molecules tested by the National Cancer Institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE J MED CHEM 42: (6) 992-998 MAR 25 1999
  35. Zhu XY, Zhang YP, Klopman G, et al. Thalidomide and metabolites: indications of the absence of 'genotoxic' carcinogenic potentials MUTAT RES-FUND MOL M 425: (1) 153-167 MAR 10 1999
  36. Matthews EJ, Contrera JF A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software REGUL TOXICOL PHARM 28: (3) 242-264 DEC 1998
  37. Rosenkranz HS, Klopman G, Zhang YP, et al. Relationship between allergic contact dermatitis and electrophilicity ENVIRON HEALTH PERSP 107: (2) 129-132 FEB 1999
  38. Richard AM Commercial toxicology prediction systems: a regulatory perspective TOXICOL LETT 103: 611-616 DEC 28 1998
  39. Rorije E, Loonen H, Muller M, et al. Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test CHEMOSPHERE 38: (6) 1409-1417 MAR 1999
  40. Rosenkranz HS, Zhang YP, Klopman G The development and characterization of a structure-activity relationship model of the Draize eye irritation test ATLA-ALTERN LAB ANIM 26: (6) 779-809 NOV-DEC 1998
  41. Chen X, Rusinko A, Young SS Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors J CHEM INF COMP SCI 38: (6) 1054-1062 NOV-DEC 1998
  42. Klopman G, Saiakhov R, Tu MH, et al. Computer-assisted evaluation of anaerobic biodegradation products PURE APPL CHEM 70: (7) 1385-1394 JUL 1998
  43. Rorije E, Peijnenburg WJGM, Klopman G Structural requirements for anaerobic biodegradation of organic chemicals: A fragment model analysis ENVIRON TOXICOL CHEM 17: (10) 1943-1950 OCT 1998
  44. Cunningham AR, Klopman G, Rosenkranz HS Identification of structural features and associated mechanisms of action for carcinogens in rats MUTAT RES-FUND MOL M 405: (1) 9-28 AUG 31 1998
  45. Richard AM Structure-based methods for predicting mutagenicity and carcinogenicity: are we there yet? MUTAT RES-FUND MOL M 400: (1-2) 493-507 Sp. Iss. SI MAY 25 1998
  46. Rosenkranz HS, Zhang YP, Klopman G Studies on the potential for genotoxic carcinogenicity of fragrances and other chemicals FOOD CHEM TOXICOL 36: (8) 687-696 AUG 1998
  47. Hostynek JJ, Maibach HI Scope and limitation of some approaches to predicting contact hypersensitivity TOXICOL IN VITRO 12: (4) 445-453 AUG 1998
  48. Cunningham AR, Rosenkranz HS, Zhang YP, et al. Identification of 'genotoxic' and 'non-genotoxic' alerts for cancer in mice: the carcinogenic potency database MUTAT RES-FUND MOL M 398: (1-2) 1-17 FEB 26 1998
  49. Lee Y, Buchanan BG, Aronis JM Knowledge-based learning in exploratory science: Learning rules to predict rodent carcinogenicity MACH LEARN 30: (2-3) 217-240 FEB-MAR 1998
  50. Benigni R, Richard AM Quantitative structure-based modeling applied to characterization and prediction of chemical toxicity METHODS 14: (3) 264-276 MAR 1998
  51. Shi LM, Fan Y, Myers TG, et al. Mining the NCI anticancer drug discovery databases: Genetic function approximation for the QSAR study of anticancer ellipticine analogues J CHEM INF COMP SCI 38: (2) 189-199 MAR-APR 1998
  52. Henry B, Grant SG, Klopman G, et al. Induction of forward mutations at the thymidine kinase locus of mouse lymphoma cells: evidence for electrophilic and non-electrophilic mechanisms MUTAT RES-FUND MOL M 397: (2) 313-335 FEB 2 1998
  53. King RD, Srinivasan A The discovery of indicator variables for QSAR using inductive logic programming J COMPUT AID MOL DES 11: (6) 571-580 NOV 1997
  54. Cunningham AR, Rosenkranz HS, Klopman G Structural analysis of a group of phytoestrogens for the presence of a 2-D geometric descriptor associated with non-genotoxic carcinogens and some estrogens P SOC EXP BIOL MED 217: (3) 288-292 MAR 1998
  55. Klopman G The MultiCASE Program II. Baseline activity identification algorithm (BAIA) J CHEM INF COMP SCI 38: (1) 78-81 JAN-FEB 1998
  56. Rosenkranz M, Rosenkranz HS, Klopman G Intercellular communication, tumor promotion and non-genotoxic carcinogenesis: relationships based upon structural considerations MUTAT RES-FUND MOL M 381: (2) 171-188 NOV 28 1997
  57. Johnson R, Macina OT, Graham C, et al. Prioritizing testing of organic compounds detected as gas phase air pollutants: Structure-activity study for human contact allergens ENVIRON HEALTH PERSP 105: (9) 986-992 SEP 1997
  58. Zhang YP, Sussman N, Klopman G, et al. Development of methods to ascertain the predictivity and consistency of SAR models: Application to the US National Toxicology Program Rodent Carcinogenicity Bioassays QUANT STRUCT-ACT REL 16: (4) 290-295 AUG 1997
  59. Klopman G, Tu MH Structure-biodegradability study and computer-automated prediction of aerobic biodegradation of chemicals ENVIRON TOXICOL CHEM 16: (9) 1829-1835 SEP 1997
  60. Klopman G, Shi LM, Ramu A Quantitative structure-activity relationship of multidrug resistance reversal agents MOL PHARMACOL 52: (2) 323-334 AUG 1997
  61. Labbauf A, Klopman G, Rosenkranz HS Dichotomous relationship between DNA reactivity and the induction of sister chromatid exchanges in vivo and in vitro MUTAT RES-FUND MOL M 377: (1) 37-52 JUN 9 1997
  62. Taningher M, Malacarne D, Mancuso T, et al. Methods for predicting carcinogenic hazards: New opportunities coming from recent developments in molecular oncology and SAR studies MUTAT RES-GEN TOX EN 391: (1-2) 3-32 JUN 13 1997
  63. Macina OT, Klopman G, Rosenkranz HS Structural basis of sensory irritation INHAL TOXICOL 9: (5) 465-476 JUN-JUL 1997
  64. Dearden JC, Barratt MD, Benigni R, et al. The development and validation of expert systems for predicting toxicity - The report and recommendations of an ECVAM/ECB workshop (ECVAM workshop 24) ATLA-ALTERN LAB ANIM 25: (3) 223-252 MAY-JUN 1997
  65. Cunningham AR, Klopman G, Rosenkranz HS A dichotomy in the lipophilicity of natural estrogens, xenoestrogens, and phytoestrogens ENVIRON HEALTH PERSP 105: 665-668 Suppl. 3 APR 1997
  66. Klopman G, Ding CM, Macina OT Computer aided olive oil-gas partition coefficient calculations J CHEM INF COMP SCI 37: (3) 569-575 MAY-JUN 1997
  67. Ghanooni M, Mattison DR, Zhang YP, et al. Structural determinants associated with risk of human developmental toxicity AM J OBSTET GYNECOL 176: (4) 799-805 APR 1997
  68. Zhang YP, Macina OT, Rosenkranz HS, et al. Prediction of the metabolism and toxicological profiles of gasoline oxygenates INHAL TOXICOL 9: (3) 237-254 APR 1997
  69. Liu M, Grant SG, Macina OT, et al. Structural and mechanistic bases for the induction of mitotic chromosomal loss and duplication ('malsegregation') in the yeast Saccharomyces cerevisiae: Relevance to human carcinogenesis and developmental toxicology MUTAT RES-FUND MOL M 374: (2) 209-231 MAR 21 1997
  70. Liu M, Sussman N, Klopman G, et al. Structure-activity and mechanistic relationships: The effect of chemical overlap on structural overlap in data bases of varying size and composition MUTAT RES-FUND MOL M 372: (1) 79-85 NOV 11 1996
  71. Klopman G, Fercu D, Renau TE, et al. N-1-tert-butyl-substituted quinolones: In vitro anti Mycobacterium avium activities and structure-activity relationship studies ANTIMICROB AGENTS CH 40: (11) 2637-2643 NOV 1996
  72. Liu M, Sussman N, Klopman G, et al. Estimation of the optimal data base size for structure-activity analyses: The Salmonella mutagenicity data base MUTAT RES-FUND MOL M 358: (1) 63-72 OCT 28 1996
  73. King RD, Srinivasan A Prediction of rodent carcinogenicity bioassays from molecular structure using inductive logic programming ENVIRON HEALTH PERSP 104: 1031-1040 Suppl. 5 OCT 1996
  74. Zhang YP, Sussman N, Macina OT, et al. Prediction of the carcinogenicity of a second group of organic chemicals undergoing carcinogenicity testing ENVIRON HEALTH PERSP 104: 1045-1050 Suppl. 5 OCT 1996
  75. terHaar E, Rosenkranz HS, Hamel E, et al. Computational and molecular modeling evaluation of the structural basis for tubulin polymerization inhibition by colchicine site agents BIOORGAN MED CHEM 4: (10) 1659-1671 OCT 1996
  76. Kimber I, Bernstein IL, Karol MH, et al. Identification of respiratory allergens FUND APPL TOXICOL 33: (1) 1-10 SEP 1996
  77. Milne GWA, Wang S, Fung V Use of computers in toxicology and chemical design ACS SYM SER 640: 138-155 1996
  78. Graham C, Gealy R, Macina OT, et al. QSAR for allergic contact dermatitis QUANT STRUCT-ACT REL 15: (3) 224-229 JUN 1996
  79. MerschSundermann V, Klopman G, Rosenkranz HS Chemical structure and genotoxicity: Studies of the SOS chromotest MUTAT RES-REV GENET 340: (2-3) 81-91 JUN 1996
  80. Klopman G, Fercu D, Jacob J Computer-aided study of the relationship between structure and antituberculosis activity of a series of isoniazid derivatives CHEM PHYS 204: (2-3) 181-193 APR 1 1996
  81. Benigni R, Giuliani A Quantitative structure-activity relationship (QSAR) studies of mutagens and carcinogens MED RES REV 16: (3) 267-284 MAY 1996
  82. Cunningham A, Klopman G, Rosenkranz HS The carcinogenicity of diethylstilbestrol: Structural evidence for a non-genotoxic mechanism ARCH TOXICOL 70: (6) 356-361 MAR 1996
  83. Klopman G, Fercu D, Li JY, et al. Antimycobacterial quinolones: A comparative analysis of structure activity and structure cytotoxicity relationships RES MICROBIOL 147: (1-2) 86-96 JAN-FEB 1996
  84. Klopman G, Fercu D, Rosenkranz HS The carcinogenic potential of Dacthal and its metabolites ENVIRON TOXICOL CHEM 15: (2) 80-84 FEB 1996
  85. Rosenkranz HS, Cunningham A, Klopman G Identification of a 2-D geometric descriptor associated with non-genotoxic carcinogens and some estrogens and antiestrogens MUTAGENESIS 11: (1) 95-100 JAN 1996
  86. Cronin MTD, Dearden JC QSAR in toxicology .4. Prediction of non-lethal mammalian toxicological endpoints, and expert systems for toxicity prediction QUANT STRUCT-ACT REL 14: (6) 518-523 DEC 1995
  87. Hilal SH, Karickhoff SW, Carreira LA A rigorous test for SPARC's chemical reactivity models: Estimation of more than 4300 ionization pK(a)s QUANT STRUCT-ACT REL 14: (4) 348-355 AUG 1995
  88. Cunningham A, Klopman G, Rosenkranz HS A study of the structural basis of the carcinogenicity of tamoxifen, toremifene and their metabolites MUTAT RES-FUND MOL M 349: (1) 85-94 JAN 17 1996
  89. Rosenkranz HS, Zhang YP, Klopman G Risk Identification Using Structural Concepts - The Potential Carcinogenicity Of Praziquantel REGUL TOXICOL PHARM 22: (2) 152-161 OCT 1995
  90. Rosenkranz HS, Klopman G An Examination Of The Potential Genotoxic Carcinogenicity Of A Biopesticide Derived From The Neem Tree ENVIRON MOL MUTAGEN 26: (3) 255-260 1995
  91. Lee SJ, Konishi Y, Yu DT, et al. Discovery Of Potent Cyclic-Gmp Phosphodiesterase Inhibitors - 2-Pyridylquinazolines And 2-Imidazolylquinazolines Possessing Cyclic-Gmp Phosphodiesterase And Thromboxane Synthesis Inhibitory Activities J MED CHEM 38: (18) 3547-3557 SEP 1 1995
  92. Klopman G, Dimayuga ML A Computer-Aided Method For Evaluating The Environmental Fate Of Organic-Chemicals ABSTR PAP AM CHEM S 210: 14-ENVR Part 1 AUG 20 1995
  93. Klopman G, Zhang ZT, Woodgate SD, et al. The Structure-Toxicity Relationship Challenge At Hazardous-Waste Sites CHEMOSPHERE 31: (1) 2511-2519 JUL 1995
  94. Klopman G, Li Jy Quantitative Structure-Agonist Activity Relationship Of Capsaicin Analogs J COMPUT AID MOL DES 9: (3) 283-294 JUN 1995
  95. Klopman G, Zhang Zt, Balthasar Dm, et al. Computer-Automated Predictions Of Aerobic Biodegradation Of Chemicals ENVIRON TOXICOL CHEM 14: (3) 395-403 MAR 1995
  96. Sakai T, Klopman G, Rosenkranz Hs Structural Basis For The Induction Of Preneoplastic Glutathione-S-Transferase Positive Pool By Hepatocarcinogens TERATOGEN CARCIN MUT 14: (5) 219-237 1994
  97. Livingstone Dj Computational Techniques For The Prediction Of Toxicity TOXICOL IN VITRO 8: (4) 873-877 AUG 1994
  98. Klopman G, Li Jy, Wang Sm, et al. Computer Automated Log P Calculations Based On An Extended Group-Contribution Approach J CHEM INF COMP SCI 34: (4) 752-781 JUL-AUG 1994
  99. Klopman G, Fercu D Application Of The Multiple Computer Automated Structure Evaluation Methodology To A Quantitative Structure-Activity Relationship Study Of Acidity J COMPUT CHEM 15: (9) 1041-1050 SEP 1994
  100. Klopman G, Li Jy, Wang Sm, et al. In-Vitro Anti-Mycobacterium Avium Activities Of Quinolones - Predicted Active Structures And Mechanistic Considerations ANTIMICROB AGENTS CH 38: (8) 1794-1802 AUG 1994
  101. Klopman G, Rosenkranz Hs Approaches To Sar In Carcinogenesis And Mutagenesis - Prediction Of Carcinogenicity/Mutagenicity Using Multi-Case MUTAT RES 305: (1) 33-46 FEB 1 1994
  102. Richard Am Application Of Sar Methods To Noncongeneric Data-Bases Associated With Carcinogenicity And Mutagenicity - Issues And Approaches MUTAT RES 305: (1) 73-97 FEB 1 1994
  103. Rosenkranz Hs, Klopman G Structural Implications Of The Icpemc Method For Quantifying Genotoxicity Data MUTAT RES 305: (1) 99-116 FEB 1 1994
  104. Rosenkranz Hs, Pangrekar J, Klopman G Similarities In The Mechanisms Of Antibacterial Activity (Microtox(Tm) Assay) And Toxicity To Vertebrates ATLA-ALTERN LAB ANIM 21: (4) 489-500 OCT 1993
  105. Klopman G, Wang Sm, Jacobs MR, et al. Anti-Mycobacterium-Avium Activity Of Quinolones - Structure-Activity Relationship Studies ANTIMICROB AGENTS CH 37: (9) 1807-1815 SEP 1993
  106. Klopman G, Ptchelintsev D Antifungal Triazole Alcohols - A Comparative-Analysis Of Structure-Activity, Structure Teratogenicity And Structure Therapeutic Index Relationships Using The Multiple Computer-Automated Structure Evaluation (Multi-Case) Methodology J COMPUT AID MOL DES 7: (3) 349-362 JUN 1993
  107. Klopman G, Ptchelintsey D, Frierson M, et al. Multiple Computer Automated Structure Evaluation Methodology As An Alternative To Invivo Eye Irritation Testing ATLA-ALTERN LAB ANIM 21: (1) 14-27 JAN 1993
  108. Klopman G, Ptchelintsev D Application Of The Computer Automated Structure Evaluation Methodology To A Qsar Study Of Chemoreception - Aromatic Musky Odorants J AGR FOOD CHEM 40: (11) 2244-2251 NOV 1992

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