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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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G. Klopman and A. Sedykh. An
MCASE approach to the search of a cure for Parkinson's Disease.
BMC.Pharmacol. 2 (1):8, 2002.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
- 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
- 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
- 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
- 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
- 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
- Gomez J, Macina OT, Mattison DR, et al. Structural determinants of
developmental toxicity in hamsters TERATOLOGY 60: (4) 190-205 OCT 1999
- Rosenkranz HS, Mersch-Sundermann V, Klopman G Structural determinants of
developmental toxicity in hamsters TERATOLOGY 60: (4) 190-205 OCT 1999
- 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
- 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
- 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
- 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
- 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
- Rosenkranz HS, Klopman G, Zhang YP, et al. Relationship between allergic
contact dermatitis and electrophilicity ENVIRON HEALTH PERSP 107: (2) 129-132
FEB 1999
- Richard AM Commercial toxicology prediction systems: a regulatory
perspective TOXICOL LETT 103: 611-616 DEC 28 1998
- 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
- 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
- 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
- Klopman G, Saiakhov R, Tu MH, et al. Computer-assisted evaluation of
anaerobic biodegradation products PURE APPL CHEM 70: (7) 1385-1394 JUL 1998
- 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
- 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
- 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
- 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
- Hostynek JJ, Maibach HI Scope and limitation of some approaches to
predicting contact hypersensitivity TOXICOL IN VITRO 12: (4) 445-453 AUG 1998
- 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
- 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
- Benigni R, Richard AM Quantitative structure-based modeling applied to
characterization and prediction of chemical toxicity METHODS 14: (3) 264-276
MAR 1998
- 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
- 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
- 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
- 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
- Klopman G The MultiCASE Program II. Baseline activity identification
algorithm (BAIA) J CHEM INF COMP SCI 38: (1) 78-81 JAN-FEB 1998
- 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
- 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
- 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
- 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
- Klopman G, Shi LM, Ramu A Quantitative structure-activity relationship of
multidrug resistance reversal agents MOL PHARMACOL 52: (2) 323-334 AUG 1997
- 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
- 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
- Macina OT, Klopman G, Rosenkranz HS Structural basis of sensory irritation
INHAL TOXICOL 9: (5) 465-476 JUN-JUL 1997
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Kimber I, Bernstein IL, Karol MH, et al. Identification of respiratory
allergens FUND APPL TOXICOL 33: (1) 1-10 SEP 1996
- Milne GWA, Wang S, Fung V Use of computers in toxicology and chemical
design ACS SYM SER 640: 138-155 1996
- Graham C, Gealy R, Macina OT, et al. QSAR for allergic contact dermatitis
QUANT STRUCT-ACT REL 15: (3) 224-229 JUN 1996
- 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
- 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
- Benigni R, Giuliani A Quantitative structure-activity relationship (QSAR)
studies of mutagens and carcinogens MED RES REV 16: (3) 267-284 MAY 1996
- 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
- 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
- Klopman G, Fercu D, Rosenkranz HS The carcinogenic potential of Dacthal
and its metabolites ENVIRON TOXICOL CHEM 15: (2) 80-84 FEB 1996
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Klopman G, Zhang ZT, Woodgate SD, et al. The Structure-Toxicity
Relationship Challenge At Hazardous-Waste Sites CHEMOSPHERE 31: (1) 2511-2519
JUL 1995
- Klopman G, Li Jy Quantitative Structure-Agonist Activity Relationship Of
Capsaicin Analogs J COMPUT AID MOL DES 9: (3) 283-294 JUN 1995
- 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
- 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
- Livingstone Dj Computational Techniques For The Prediction Of Toxicity
TOXICOL IN VITRO 8: (4) 873-877 AUG 1994
- 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
- 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
- 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
- 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
- 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
- Rosenkranz Hs, Klopman G Structural Implications Of The Icpemc Method For
Quantifying Genotoxicity Data MUTAT RES 305: (1) 99-116 FEB 1 1994
- 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
- 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
- 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
- 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
- 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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