Comparison of computational and thin-layer chromatographic methods for prediction of biological properties of organic compounds

Predicting the biological properties of newly synthesized compounds plays a key role in the process of synthesis of new compounds and their evaluation as potential drug candidates. The large number of methods and models available often makes it confusing to choose a suitable one in the context of given investigated compounds. In this paper, a comparison of data obtained using 46 in silico models predicting various properties and retention parameters of compounds on the basis of data obtained in 8 commonly available thin-layer chromatographic (TLC) systems for 14 commercially available drugs was carried out using the principal component analysis (PCA) method. The results obtained show similarities between the R_M0, S, and φ₀ values calculated for the investigated TLC systems and the sets of descriptors obtained from the in silico calculations, enabling an evaluation of the interchangeability of the investigated methods.