How Does the Methodology of 3D Structure Preparation Influence the Quality of p K a Prediction?

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Authors: Stanislav Geidl, Radka Svobodová Vařeková, Veronika Bendová, Lukáš Petrusek, Crina-Maria Ionescu, Zdeněk Jurka, Ruben Abagyan, Jaroslav Koča

Journal title: Journal of Chemical Information and Modeling

Journal number: 15499596

Journal publisher: American Chemical Society

Published year: 2015

Published pages: 1088-1097

DOI identifier: 10.1021/ci500758w

ISSN: 1549-9596