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On some aspects of validation of predictive quantitative structure–activity relationship models

Pages 1567-1577 | Published online: 26 Nov 2007

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V. Kumar, P.K. Ojha, A. Saha & K. Roy. (2020) Exploring 2D-QSAR for prediction of beta-secretase 1 (BACE1) inhibitory activity against Alzheimer’s disease. SAR and QSAR in Environmental Research 31:2, pages 87-133.
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Sk. Abdul Amin & Shovanlal Gayen. (2016) Modelling the cytotoxic activity of pyrazolo-triazole hybrids using descriptors calculated from the open source tool “PaDEL-descriptor”. Journal of Taibah University for Science 10:6, pages 896-905.
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Shalini Singh & Claudiu T. Supuran. (2016) In silico modeling of β-carbonic anhydrase inhibitors from the fungus Malassezia globosa as antidandruff agents. Journal of Enzyme Inhibition and Medicinal Chemistry 31:3, pages 417-424.
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S.E. Fioressi, D.E. Bacelo, W.P. Cui, L.M. Saavedra & P.R. Duchowicz. (2015) QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors. SAR and QSAR in Environmental Research 26:6, pages 499-506.
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J.B. Veselinović, G.M. Nikolić, N.V. Trutić, J.V. Živković & A.M. Veselinović. (2015) Monte Carlo QSAR models for predicting organophosphate inhibition of acetycholinesterase . SAR and QSAR in Environmental Research 26:6, pages 449-460.
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Vlad Tarko. (2015) The challenge of empirically assessing the effects of constitutions. Journal of Economic Methodology 22:1, pages 46-76.
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Ashis Nandy, Supratik Kar & Kunal Roy. (2013) Linear discriminant analysis for skin sensitisation potential of diverse organic chemicals. Molecular Simulation 39:6, pages 432-441.
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Ravichandran Veerasamy, Dinesh Kumar Subramaniam, Ooi Chia Chean & Ng Mei Ying. (2012) Designing hypothesis of substituted benzoxazinones as HIV-1 reverse transcriptase inhibitors: QSAR approach. Journal of Enzyme Inhibition and Medicinal Chemistry 27:5, pages 693-707.
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M.H. Fatemi & Z. Ghareh Chahi. (2012) QSPR-based estimation of the half-lives for polychlorinated biphenyl congeners. SAR and QSAR in Environmental Research 23:1-2, pages 155-168.
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Balaji, Ramanathan Muthiah, Sabarinath, Ramamurthy & Chandrasekharan. (2011) Descriptor analysis of estrogen receptor β-selective ligands using 2-phenylquinoline, tetrahydrofluorenone and 3-hydroxy 6H-benzo[c]chromen-6-one scaffolds. Journal of Enzyme Inhibition and Medicinal Chemistry 26:6, pages 831-842.
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V. Ravichandran, V. K. Mourya & R. K. Agrawal. (2011) Prediction of HIV-1 protease inhibitory activity of 4-hydroxy-5,6-dihydropyran-2-ones: QSAR study. Journal of Enzyme Inhibition and Medicinal Chemistry 26:2, pages 288-294.
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Probir Kumar Ojha & Kunal Roy. (2010) Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates. Molecular Simulation 36:12, pages 939-952.
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Partha Pratim Roy & Kunal Roy. (2010) Pharmacophore mapping, molecular docking and QSAR studies of structurally diverse compounds as CYP2B6 inhibitors. Molecular Simulation 36:11, pages 887-905.
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Kunal Roy & Probir Kumar Ojha. (2010) Advances in quantitative structure–activity relationship models of antimalarials. Expert Opinion on Drug Discovery 5:8, pages 751-778.
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Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2010) Advances in computational methods to predict the biological activity of compounds. Expert Opinion on Drug Discovery 5:7, pages 633-654.
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Partha P. Roy & Kunal Roy. (2010) Exploring QSAR for CYP11B2 binding affinity and CYP11B2/CYP11B1 selectivity of diverse functional compounds using GFA and G/PLS techniques. Journal of Enzyme Inhibition and Medicinal Chemistry 25:3, pages 354-369.
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Supratim Ray, Partha Pratim Roy, Chandana Sengupta & Kunal Roy. (2010) Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters. Molecular Simulation 36:6, pages 484-492.
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Partha Pratim Roy & Kunal Roy. (2010) Classical and 3D-QSAR studies of cytochrome 17 inhibitor imidazole-substituted biphenyls. Molecular Simulation 36:4, pages 311-325.
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S. Kar, A.P. Harding, K. Roy & P.L.A. Popelier. (2010) QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis . SAR and QSAR in Environmental Research 21:1-2, pages 149-168.
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Kunal Roy & Indrani Mitra. (2009) Advances in quantitative structure–activity relationship models of antioxidants. Expert Opinion on Drug Discovery 4:11, pages 1157-1175.
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Kunal Roy & Partha Pratim Roy. (2009) QSAR of cytochrome inhibitors. Expert Opinion on Drug Metabolism & Toxicology 5:10, pages 1245-1266.
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Kunal Roy & Asim Sattwa Mandal. (2009) Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools. Journal of Enzyme Inhibition and Medicinal Chemistry 24:1, pages 205-223.
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Kunal Roy & Asim Sattwa Mandal. (2008) Development of linear and nonlinear predictive QSAR models and their external validation using molecular similarity principle for anti-HIV indolyl aryl sulfones. Journal of Enzyme Inhibition and Medicinal Chemistry 23:6, pages 980-995.
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