@article{fdi:010053545,
  title = {{D}ocking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1{H}-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-{M}et kinase inhibitors},
  author = {{C}aballero, {J}. and {Q}uiliano, {M}. and {A}lzate-{M}orales, {J}. {H}. and {Z}imic, {M}. and {D}eharo, {E}ric},
  editor = {},
  language = {{ENG}},
  abstract = {{W}e have performed docking of 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline ({FPTA}), 3-fluoro-4-(1{H}-pyrrolo[2,3-b]pyridin-4-yloxy)aniline ({FPPA}), and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine ({AFPP}) derivatives complexed with c-{M}et kinase to study the orientations and preferred active conformations of these inhibitors. {T}he study was conducted on a selected set of 103 compounds with variations both in structure and activity. {D}ocking helped to analyze the molecular features which contribute to a high inhibitory activity for the studied compounds. {I}n addition, the predicted biological activities of the c-{M}et kinase inhibitors, measured as {IC}50 values were obtained by using quantitative structure-activity relationship ({QSAR}) methods: {C}omparative molecular similarity analysis ({C}o{MSIA}) and multiple linear regression ({MLR}) with topological vectors. {T}he best {C}o{MSIA} model included steric, electrostatic, hydrophobic, and hydrogen bond-donor fields; furthermore, we found a predictive model containing 2{D}-autocorrelation descriptors, {GETAWAY} descriptors ({GETAWAY}: {G}eometry, {T}opology and {A}tom-{W}eight {A}ssembl{Y}), fragment-based polar surface area ({PSA}), and {M}log{P}. {T}he statistical parameters: cross-validate correlation coefficient and the fitted correlation coefficient, validated the quality of the obtained predictive models for 76 compounds. {A}dditionally, these models predicted adequately 25 compounds that were not included in the training set.},
  keywords = {c-{M}et kinase inhibitors ; {M}olecular docking ; {Q}uantitative structure-activity relationships ; {C}o{MSIA} ; {T}opological descriptors},
  booktitle = {},
  journal = {{J}ournal of {C}omputer-{A}ided {M}olecular {D}esign},
  volume = {25},
  numero = {4},
  pages = {349--369},
  ISSN = {0920-654{X}},
  year = {2011},
  DOI = {10.1007/s10822-011-9425-1},
  URL = {https://www.documentation.ird.fr/hor/fdi:010053545},
}