How Does the Methodology of 3D Structure Preparation Influence the Quality of pK(a) Prediction?

JOURNAL OF CHEMICAL INFORMATION AND MODELING

Geidl, S; Varekova, RS; Bendova, V; Petrusek, L; Ionescu, CM; Jurka, Z; Abagyan, R; Koca, J, 2015: How Does the Methodology of 3D Structure Preparation Influence the Quality of pK(a) Prediction?. JOURNAL OF CHEMICAL INFORMATION AND MODELING 55(6), p. 1088 - 1097, doi: 10.1021/ci500758w