SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications
Jefferson R. Dias-Silva, Vitor Mendes de Oliveira, Flávio O. Sanches-Neto, Renan Ziemann Wilhelms, Luiz Henrique Keng Queiroz Júnior
Abstract
ranging from 0.812 to 0.957 and 0.825 to 0.961. Using the SHAP (SHapley Additive exPlanations) approach, the mechanistic interpretations of the models were explored; the results indicated that the most important variables for model decision making were coherent with the expected chemical shifts for each functional group. Several metrics, including Tanimoto, geometric, arithmetic, and Tversky, can be used to perform the similarity calculation for the search algorithm. This algorithm can also incorporate additional variables, such as the correction parameter and the difference between the amount of signals in the query spectrum and the database spectra, while preserving its high performance speed. We hope that our descriptor can link information from spectroscopic/spectrometric techniques with ML models to expand the possibilities in understanding the field of cheminformatics. All databases and algorithms developed for this work are open sources and freely accessible.