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ADMEWORKS ModelBuilder - Publications


  • Fujita, Masaharu, et al.
    Development of a prediction method for skin sensitization using novel cysteine and lysine derivatives.
    Journal of pharmacological and toxicological methods 70.1 (2014): 94-105.

  • Marwaha, Rakesh Kumar, and A. K. Madan.
    Fourth generation detour matrix–based topological descriptors for QSAR/QSPR-Part–2: application in development of models for prediction of biological activity.
    International journal of computational biology and drug design 7.1 (2014): 1-30.

  • Nicolotti, Orazio, et al.
    REACH and< i> in silico methods: an attractive opportunity for medicinal chemists.
    Drug discovery today 19.11 (2014): 1757-1768.

  • Perekhoda, L. A.
    Assessment of Quantitative Structure-Anticonvulsive Activity Relationships in a Series of Derivatives of 1, 2, 3-Triazole (1H), 1, 2, 4-Triazole (4H), 1, 3, 4-Oxadiazole (1H), and 1, 3, 4-Thiadiazole (1H).
    Pharmaceutical Chemistry Journal 47.11 (2014): 586-588.

  • Singh, Monika, et al.
    Detour matrix–based adjacent path eccentric distance sum indices for QSAR/QSPR. Part I: development and evaluation.
    International journal of computational biology and drug design 7.4 (2014): 295-318.

  • Singh, Monika, Harish Dureja, and A. K. Madan.
    Detour matrix–based adjacent path eccentric distance sum indices for (Q) SAR/QSPR. Part II: application in development of models for COX–2 inhibitory activity of indomethacin derivatives.
    International journal of computational biology and drug design 7.4 (2014): 319-340.

  • Yuta, Kohtarou.
    Sample class prediction method, prediction program, and prediction apparatus.
    U.S. Patent No. 8,682,813. 25 Mar. 2014.

  • Gupta, Monika, and A. K. Madan.
    Models for the prediction of melanocortin–4 receptor agonist activity of 4–substituted piperidin–4–ol.
    International journal of computational biology and drug design 6.4 (2013): 294-317.

  • Kotaro, Y. U. T. A.
    Method, program, and apparatus for generating two-class classification/prediction model.
    U.S. Patent No. 8,352,390. 8 Jan. 2013.

  • Saka, Kanju, et al.
    Relationship between the matrix effect and the physicochemical properties of analytes in gas chromatography.
    Analytical and bioanalytical chemistry 405.30 (2013): 9879-9888.

  • Venkatapathy, Raghuraman, and Nina Ching Y. Wang.
    Developmental Toxicity Prediction.
    Computational Toxicology. Humana Press, 2013. 305-340.

  • Перехода, Л. А.
    Количественное исследование взаимосвязи «структура—противосудорожная активность» в рядах производных 1, 2, 3-триазола (1 H), 1, 2, 4-триазола (4 H), 1, 3, 4-оксадиазола (1 H) и 1, 3, 4–тиадиазола (1 H).
    Химико-фармацевтический журнал 47.11 (2013): 16-18.

  • Marwaha, Rakesh Kumar, et al.
    Fourth generation detour matrix–based topological indices for QSAR/QSPR-Part–1: development and evaluation.
    International journal of computational biology and drug design 5.3 (2012): 335-360.

  • Mishra, Rahul, et al.
    Synthesis and Anticonvulsant Activity of Some Novel 2-Methyl Imidazole Derivatives.
    Letters in Drug Design & Discovery 9.4 (2012): 402-408.

  • Tajima, Tomoyuki, et al.
    Proton nuclear magnetic resonance and pattern recognition analysis of liver extracts from rats under different anesthetics.
    BMC medical imaging 12.1 (2012): 28.

  • Wawrzyniak, Rafał.
    Separation of alicyclic and aromatic hydrocarbons on a PLOT column coated with 3-benzylketoiminepropyl group.
    Chemical Papers 66.7 (2012): 626-635.

  • Yuta, Kohtarou.
    Method, apparatus, and program for generating prediction model based on multiple regression analysis.
    U.S. Patent No. 8,255,342. 28 Aug. 2012.

  • Mikael Harju, Solveig Ravnum, Elise Rundén Pran, Sonja Grossberndt, Lise Marie Fjellsbø, Maria Dusinska and Eldbjørg S. Heimstad.
    Alternative approaches to standard toxicity testing.
    TQP ID 9 ‐ OPTION ‐ 257430181 ‐ NILU

  • Yuta, Kohtarou.
    Method, system, and program for generating prediction model based on multiple regression analysis.
    U.S. Patent Application 13/019,641.

  • A Mostrag-Szlichtyng, A Worth
    Review of QSAR models and software tools for predicting biokinetic properties.
    Publications Office, 2010.

  • Chaudhry, Qasim, et al.
    Global QSAR models of skin sensitisers for regulatory purposes.
    Chemistry Central Journal 4.Suppl 1 (2010): S5.

  • Kawaguchi, Hiroshi, et al.
    Pattern recognition analysis of proton nuclear magnetic resonance spectra of brain tissue extracts from rats anesthetized with propofol or isoflurane.
    PloS one 5.6 (2010): e11172.

  • Mishra, Nitish K., Sandhya Agarwal, and Gajendra PS Raghava.
    Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule.
    BMC pharmacology 10.1 (2010): 8.

  • Naik, Pradeep Kumar, Abhishek Dubey, and Rishay Kumar.
    Development of Predictive Quantitative Structure-Activity Relationship Models of Epipodophyllotoxin Derivatives.
    Journal of biomolecular screening 15.10 (2010): 1194-1203.

  • Naik, Pradeep Kumar, et al.
    Molecular Modeling and Structure-Activity Relationship of Podophyllotoxin and Its Congeners.
    Journal of biomolecular screening 15.5 (2010): 528-540.

  • Yuta, Kohtarou.
    Generating two-class classification model for predicting chemical toxicity.
    U.S. Patent No. 7,725,413. 25 May 2010.

  • Szymański, Paweł, and Elżbieta Mikiciuk-Olasik.
    The prediction of acetylcholinesterase inhibitor activity using a mathematical model: a new age in drug design
    Farm Przegl Nauk, 2009,12, 26-32

  • Sato et al.
    Skin Sensitization Study by Quantitative Structure-Activity Relationships (QSAR)
    AATEX 14(3),940-946,2009

  • Franklin, Ronald B.
    In silico studies in ADME/Tox: caveat emptor.
    Current Computer-Aided Drug Design 5.2 (2009): 128-138.

  • Heimstad, Eldbjørg Sofie, et al.
    Quantitative structure–Photodegradation relationships of polybrominated diphenyl ethers, phenoxyphenols and selected organochlorines.
    Chemosphere 77.7 (2009): 914-921.

  • Hirakawa, Keiko, et al.
    Experimental estimation of postmortem interval using multivariate analysis of proton NMR metabolomic data.
    Legal Medicine 11 (2009): S282-S285.

  • Naik, P. K., et al.
    Quantitative structure–activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models.
    SAR and QSAR in Environmental Research 20.5-6 (2009): 551-566.

  • Srivastava, Mani, Harvinder Singh, and Pradeep Kumar Naik.
    Quantitative structure–activity relationship (QSAR) of artemisinin: the development of predictive in vivo antimalarial activity models.
    Journal of Chemometrics 23.12 (2009): 618-635.

  • Wawrzyniak, Rafal.
    Quantitative relationship and application of 3‐benzylketoimine metal dichlorides in the analysis of volatile hydrocarbons.
    Journal of separation science 32.9 (2009): 1415-1424.

  • Engel, Thomas.
    Was Döbereiner nicht wusste…
    Nachrichten aus der Chemie 56.2 (2008): 150-152.

  • Kah, Melanie, Sabine Beulke, and Colin D. Brown.
    Factors influencing degradation of pesticides in soil.
    Journal of agricultural and food chemistry 55.11 (2007): 4487-4492.


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