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Deterministic fallacies and model validation

Autor: Douglas M. Hawkins, Jessica J. Kraker

Publikováno v: Journal of Chemometrics. 24:188-193

Stochastic settings differ from deterministic ones in many subtle ways, making it easy to slip into errors through applying deterministic thinking inappropriately. We suspect this is the cause of much of the disagreement about model validation. A fur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ee949b3ce47d6a1a6ff4613cb27616cc
https://doi.org/10.1002/cem.1311

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Quantitative Structure-Activity Relationship (QSAR) Modeling of Human Blood : Air Partitioning with Proper Statistical Methods and Validation

Autor: Jessica J. Kraker, Denise Mills, Douglas M. Hawkins, Subhash C. Basak

Publikováno v: Chemistry & Biodiversity. 6:487-502

Blood: air partition coefficient (BApc) is important in assessing toxicokinetics of chemicals. Since very few experimental data are available, quantitative structure-activity relationship (QSAR) models based on calculated molecular descriptors can be

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6672ea41ef5e737e13950dce03f3594e
https://doi.org/10.1002/cbdv.200800111

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QSPR checking and validation: a case study with hydroxy radical reaction rate constant

Autor: Jessica J. Kraker, Subhash C. Basak, Douglas M. Hawkins, Denise Mills

Publikováno v: SAR and QSAR in Environmental Research. 19:525-539

Traditionally, QSAR and QSPR models have been fitted by splitting the available compounds into separate learning and validation sets. The model is then fitted to the learning set and assessed using the validation set. Cross-validation (CV) uses all a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c31ea594d6e261372c9fda698f5c7968
https://doi.org/10.1080/10629360802349058

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Synthesis and structure–activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases

Autor: Ellen M. Dobrusin, Elizabeth A. Lunney, William A. Denny, Edward N. Baker, Andrew M. Thompson, R. John Booth, Brian D. Palmer, John Quin, Alan J. Kraker, Christopher J. Squire, Ivan Ivanovic, Daniel F. Ortwine, Ho H. Lee, Jeff B. Smaill, James M. J. Dickson, Alexander James Bridges

Publikováno v: European Journal of Medicinal Chemistry. 43:1276-1296

A series of N-6 substituted 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones were prepared from N-substituted (5-methoxyphenyl)ethenylindoles. The target compounds were tested for their ability to inhibit the G2/M cell cycle checkpoint kin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98017342f5dd35f584a09baa12e3d433
https://doi.org/10.1016/j.ejmech.2007.07.016

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Synthesis and structure–activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases

Autor: Jeff B. Smaill, Ken Hook, Ho H. Lee, Edward N. Baker, William A. Denny, R. John Booth, Brian D. Palmer, Christopher J. Squire, Andrew M. Thompson, Alan J. Kraker

Publikováno v: Bioorganic & Medicinal Chemistry Letters. 18:929-933

Pyrrolo[3,4-c]carbazoles bearing solubilising basic side chains at the 8-position retain potent Wee1 and Chk1 inhibitory properties in isolated enzyme assays, and evidence of G2/M checkpoint abrogation in several cellular assays. Co-crystal structure

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::247f52211aa14d3db9aac96df324231f
https://doi.org/10.1016/j.bmcl.2007.12.046

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Quantitative Structure–Activity Relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures

Autor: Ramanathan Natarajan, Jessica J. Kraker, Subhash C. Basak, Douglas M. Hawkins, Denise Mills

Publikováno v: Chemometrics and Intelligent Laboratory Systems. 87:33-42

Four regression methods are used to fit QSAR models for a large set of juvenile hormone mimetic compounds, using a diverse set of descriptors. The proper application of cross-validation is summarized and applied to both the model selection and verifi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::30312060e22b70bb255cee6da0610fce
https://doi.org/10.1016/j.chemolab.2006.03.001

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Quantitative Structure−Activity Relationship Modeling of Juvenile Hormone Mimetic Compounds for Culex Pipiens Larvae, with a Discussion of Descriptor-Thinning Methods

Autor: Denise Mills, Ramanathan Natarajan, Jessica J. Kraker, Douglas M. Hawkins, Subhash C. Basak

Publikováno v: Journal of Chemical Information and Modeling. 46:65-77

Quantitative structure-activity relationship (QSAR) modelers often encounter the problem of multicollinearity owing to the availability of large numbers of computable molecular descriptors. Sparsity of the variables while using descriptors such as at

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97b8fe8ca6b92f9a1c68bcf6648caff9
https://doi.org/10.1021/ci050215y

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Src activation regulates anoikis in human colon tumor cell lines

Autor: David J. McConkey, Doris R. Siwak, T. Christopher Windham, Justin M. Summy, Nila U. Parikh, Alan J. Kraker, Gary E. Gallick

Publikováno v: Oncogene. 21:7797-7807

Src is a non-receptor protein tyrosine kinase, the expression and activity of which is increased in >80% of human colon cancers with respect to normal colonic epithelium. Previous studies from this and other laboratories have demonstrated that Src ac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5bc0024438b3cf80c4d9d364479fb9b9
https://doi.org/10.1038/sj.onc.1205989

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