Molecular Descriptors in QSPR/QSAR Modeling
Shahin Ahmadi, Sepideh Ketabi, Marjan Jebeli Javan · Challenges and advances in computational chemistry and physics · 2023
Molecular descriptorsMolecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined molecular representation or a well-specified experimental procedure. The molecular descriptorsMolecular descriptors as the core feature-independent parameters used to predict biological activityBiological activity or molecular property of compounds in the quantitative structure property/activity relationship (QSPR/QSAR) models. Over the years, more than 5000 molecular descriptorsMolecular descriptors have been introduced and calculated using different software. In this chapter, the main classes of theoretical molecular descriptorsMolecular descriptors including 0D0D descriptors, 1D1D descriptors, 2D2D descriptors, 3D3D descriptors, and 4D-descriptors4D descriptors are described. The most significant progress over the last few years in chemometricsChemometrics, cheminformatics, and bioinformatics has led to new strategies for finding new molecular descriptorsMolecular descriptors. The different approaches for deriving molecular descriptorsMolecular descriptors here reviewed, and some of the new important molecular descriptorsMolecular descriptors and their applications are presented.