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Prediction of pKa Using Machine Learning Methods with Roote..:
Lu, Yipin
;
Anand, Shankara
;
Shirley, William
...
Journal of Chemical Information and Modeling. 59 (2019) 11 - p. 4706-4719 , 2019
Link:
https://doi.org/10.1021/acs.jcim.9b00498
RT Journal T1 <Title>Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines</Title> UL https://suche.suub.uni-bremen.de/peid=cr-10.1021_acs.jcim.9b00498&Exemplar=1&LAN=DE A1 Lu, Yipin A1 Anand, Shankara A1 Shirley, William A1 Gedeck, Peter A1 Kelley, Brian P. A1 Skolnik, Suzanne A1 Rodde, Stephane A1 Nguyen, Mai A1 Lindvall, Mika A1 Jia, Weiping PB American Chemical Society (ACS) YR 2019 SN 1549-9596 SN 1549-960X JF Journal of Chemical Information and Modeling VO 59 IS 11 SP 4706 OP 4719 LK http://dx.doi.org/https://doi.org/10.1021/acs.jcim.9b00498 DO https://doi.org/10.1021/acs.jcim.9b00498 SF ELIB - SuUB Bremen
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