A sigma value of 10 cm -1 and an L value of 5 cm -1 were used, resulting in 800 descriptor variables (calculated as 4000/L). The complete process of extracting features from VS is illustrated in Figure . The smoothing procedure utilizes a smearing function that broadens the vibrational peaks, enabling the comparison of different compounds with slightly varying frequencies. This featurization technique for VS spectra was introduced by Turner et al. and has been validated for use in Quantitative Structure-Activity Relationship (QSAR) studies . Hence, Subset-IGD_VS finally had 2606 molecules with 800 features each .