alvaDesc software from alvascience company with full crack and license tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints in chemistry and cheminformatics and QSAR research.
alvaDesc 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).
Molecular Properties, Drug-like and Lead-like Indices
alvaDesc provides the calculation of several model-based physicochemical properties such as molar refractivity, topological polar surface area (TPSA), molecular volume estimations, three LogP models (Moriguchi, Ghose-Chippen and Wildmann-Crippen octanol-water partition coefficient), a LogP consensus model (LOGPcons) and a LogS aqueous solubility model (ESOL).
In order to get a quantitative estimation of synthetic accessibility of molecules, alvaDesc includes the synthetic accessibility score of drug-like molecules (SAscore).
There is a significative list of drug-like and lead-like alerts including the well-known Lipinski alert index. Considering the importance of drug-likeness when selecting compounds in the early stages of drug discovery, alvaDesc includes the calculation of the quantitative estimate of drug-likeness (QED).
alvaDesc carries out the calculation of MACCS166 fingerprint, Extended Connectivity Fingerprint (ECFP) and Path Fingerprint (PFP) and allows the customisation and calculation of the most used hashed molecular fingerprints. The calculation of hashed fingerprints can be tuned not only with respect to the fingerprint size, fragment type and dimensions but even by defining atom and bond parameters considered during fragment identifications (e.g. atom type, aromaticity, the number of attached hydrogen atoms, connectivity). alvaDesc provides the fragments identified during fingerprint calculation as SMARTS strings (SMARTS is a line notation developed by Daylight Chemical Information Systems for representing molecular substructures).
Alvascience alvaDesc software details: