From Qualitative to Quantitative Analysis of Activity and Property Landscapes
Gerald M. Maggiora, José L. Medina‐Franco, Javed Iqbal, Martin Vogt, Jürgen Bajorath · Journal of Chemical Information and Modeling · 2020
Activity or, more generally, property landscapes (PLs) have been considered as an attractive way to visualize and explore structure-property relationships (SPRs) contained in large data sets of chemical compounds. For graphical analysis, three-dimensional representations reminiscent of natural landscapes are particularly intuitive. So far, the use of such landscape models has essentially been confined to qualitative assessment. We describe recent efforts to analyze PLs in a more quantitative manner, which make it possible to calculate topographical similarity values for comparison of landscape models as a measure of relative SPR information content.