A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf
.
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
2015
Journal of Chemical Information and Modeling
The acid dissociation constant is an important molecular property and it can be successfully predicted by Quantitative Structure-Property Relationship (QSPR) models, even for in silico designed molecules. We analyzed how the methodology of in silico 3D structure preparation influences the quality of QSPR models. Specifically, we evaluated and compared QSPR models based on six different 3D structure sources (DTP NCI, Pubchem, Balloon, Frog2, OpenBabel and RDKit) combined with four different
doi:10.1021/ci500758w
pmid:26010215
pmcid:PMC5098400
fatcat:yyfxfrsnsbe3xc6j5rmiiradya