Dragos Horvath, Gilles Marcou, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León, Jürgen Bajorath. Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. Journal of Chemical Information and Computer Sciences, 56(9):1631-1640, 2016. [doi]
@article{HorvathMVKLB16,
title = {Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression},
author = {Dragos Horvath and Gilles Marcou and Alexandre Varnek and Shilva Kayastha and Antonio de la Vega de León and Jürgen Bajorath},
year = {2016},
doi = {10.1021/acs.jcim.6b00359},
url = {http://dx.doi.org/10.1021/acs.jcim.6b00359},
researchr = {https://researchr.org/publication/HorvathMVKLB16},
cites = {0},
citedby = {0},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {56},
number = {9},
pages = {1631-1640},
}