Yipin Lu, Shankara Anand, William A. Shirley, Peter Gedeck, Brian P. Kelley, Suzanne Skolnik, Stephane Rodde, Mai Nguyen, Mika K. Lindvall, Weiping Jia. Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. Journal of Chemical Information and Computer Sciences, 59(11):4706-4719, 2019. [doi]
@article{LuASGKSRNLJ19,
title = {Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines},
author = {Yipin Lu and Shankara Anand and William A. Shirley and Peter Gedeck and Brian P. Kelley and Suzanne Skolnik and Stephane Rodde and Mai Nguyen and Mika K. Lindvall and Weiping Jia},
year = {2019},
doi = {10.1021/acs.jcim.9b00498},
url = {https://doi.org/10.1021/acs.jcim.9b00498},
researchr = {https://researchr.org/publication/LuASGKSRNLJ19},
cites = {0},
citedby = {0},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {59},
number = {11},
pages = {4706-4719},
}