swMATH ID: 36340
Software Authors: Alvascience srl
Description: alvaDesc is a tool for the calculation of molecular descriptors and molecular fingerprints. It calculates more than 4000 descriptors independent of 3-dimensional information such as constitutional, topological, pharmacophore. It includes ETA and Atom-type E-state indices together with functional groups and fragment counts. Additionally, alvaDesc implements an extensive number of 3-dimensional descriptors such as 3D-autocorrelation, Weighted Holistic Invariant Molecular descriptors (WHIM) and GETAWAY. If needed, alvaDesc can calculate partial charges using the Gasteiger’s “Partial Equalization of Orbital Electronegativity” (PEOE).
Homepage: https://www.alvascience.com/alvadesc/
Keywords: QSAR; QSPR; molecular descriptors; chemoinformatics; correlation analysis; t-SNE; PCA; molecular fingerprints; LogP; LogS; drug-like; topological indices; autocorrelation
Related Software: PubChem PUG; OCHEM; KNIME; DRAGON; Rdkit; CDK; PaDEL-Descriptor; Mordred; ChEMBL; PubChem structure
Cited in: 0 Documents

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