Software & Databases
SOFTWARE
Calculation of Molecular Descriptors
It calculates several families of molecular descriptors such as the spectral moments of the bond adjacency matrix, the atom (vertex)- and bond (edge)-based connectivity indices, classical topological descriptors (e.g., Balaban, Harary, Kier shape indices, etc.), topographic indices, physicochemical properties, and quantum chemical descriptors. MODESLAB v1.5 is free of charge for academic use.
It computes atom- and bond-based 2D molecular descriptors derived from bilinear, quadratic and linear algebraic forms. In doing so, several statistical, information-based, probabilistic, and algebraic approaches are combined. QuBiLs-MAS v1.0 is free of charge for academic use.
It computes atom- and bond-based 3D molecular descriptors derived from multi-linear and N-linear (e.g., bilinear, cubic, three-lineal, etc.) algebraic forms. In doing so, several statistical, information-based, probabilistic, and algebraic approaches are combined. QuBiLs-MIDAS v1.0 is free of charge for academic use.
It calculates novel graph-based descriptors focused on the derivative of a molecular graph. DIVATI v1.0 is free of charge for academic use.
It computes molecular descriptors by considering the concept of local vertex invariants. MD-LOVIs v1.0 is free of charge for academic use.
It calculates many families of molecular descriptors, which include (but are not limited to) constitutional-, topological-, tridimensional-, and pharmacophore-based information. To get AlvaDesc v2.0, an academic or commercial license must be obtained.
Statistical Analysis
It performs variable selection analysis by computing information-based indices (e.g., differential Shannon entropy, gain ratio, Jeffreys information, etc.). IMMAN v1.0 is free of charge for academic use.
It performs a wide variety of statistical analyses, from descriptive statistics to machine learning algorithms. To get STATISTICA v13.5.0.17 (or any STATISTICA version), an academic or commercial license must be obtained.
DATABASES
This is a manually curated database, which contains millions of compounds and assays, as well as more than 15000 targets (protein, nucleic acids, microorganisms, cell lines, laboratory animals, humans, etc.) and around 20 million biological endpoints.
This database contains biological data measured by considering hundreds of chemicals (most of them investigational or FDA-approved drugs) against 1000 human cancer cell lines.