Molecular descriptors and fingerprints serve as mathematical representations of chemical compounds, enabling computational models to predict properties such as bioactivity, toxicity, and solubility.
Features
AlvaDesc supports the calculation of molecular descriptors and fingerprints across multiple categories:
0D–3D molecular descriptors: including constitutional indices, topological indices, connectivity indices, geometrical descriptors, pharmacophore descriptors, charge descriptors, and more.
Structural pattern detection: alvaDesc allows the identification of structural patterns in molecules using SMARTS-based matching, enabling the analysis of functional groups, substructures, and chemical motifs.
3D coordinate calculation: alvaDesc can generate 3D molecular structures from 1D/2D representations. The 3D coordinates calculation is performed using a Distance Geometry (DG) method, followed by a Force Field (FF) optimization.
↑Todeschini, R., & Consonni, V. (2009). Molecular Descriptors for Chemoinformatics. Molecular Descriptors for Chemoinformatics (Vol. 41). Wiley. https://doi.org/10.1002/9783527628766
↑Rogers, D., & Hahn, M. (2010). Extended-connectivity fingerprints. Journal of Chemical Information and Modeling, 50(5), 742–754. https://doi.org/10.1021/ci100050t
