alvaDesc calculates almost 4000 descriptors independent of 3-dimensional information such as constitutional, topological, pharmacophore. It includes ETA and Atom-type E-state indices together with atom pairs, functional groups and fragment counts. Furthermore, alvaDesc implements almost 1500 3-dimensional descriptors such as 3D-autocorrelation, Weighted Holistic Invariant Molecular descriptors (WHIM), GETAWAY and CATS3D descriptors.
alvaDesc provides the calculation of several model-based physicochemical properties such as molar refractivity, topological polar surface area (TPSA), molecular volume estimations, two LogP models (Moriguchi and Ghose-Chippen octanol-water partition coefficient) and provides also a significant list of drug-like and lead-like alerts including the well-known Lipinski alert index. alvaDesc calculates molecular descriptors both on full-connected and non-full-connected molecular structures, such as salts, mixtures, ionic liquids and metal complexes.
Molecular descriptors are divided into 30 logical blocks.
Block name (# of descriptors)
See the full list of descriptors here
Cite as: Alvascience Srl, alvaDesc (software for molecular descriptors calculation), 2019, https://www.alvascience.com