alvaDesc: A tool to calculate and analyze molecular descriptors and fingerprints

Abstract

In this chapter we will present alvaDesc, a software to calculate and analyze molecular descriptors and fingerprints. Molecular descriptors and fingerprints play an essential role in quantitative structure-activity relationships (QSAR) as they are the mathematical representation of chemicals and they serve as the input for the data analysis methods used to build QSAR models. The increasing number of newly proposed molecular descriptors and fingerprints and generally the attention paid by the scientific community to the development of novel methodologies to represent chemical structures are evidences of the relevance of these representations in the prediction of chemical properties. Despite the complexity of dealing with a high number of variables, different types of molecular descriptors and fingerprints can highlight specific traits of molecular structures. These aspects, together with the increased availability of chemical data and methods for data analysis, are some of the challenges that researchers face in the development of QSAR models.