Method for determining values of molecular properties

A value of a property of a molecule (M1 ) of interest is determined by performing, through an electronic processor, the following operations: a molecular data base (DB) is processed by determining a plurality of atomic types (T1, T2, T3, T4, T5) associated with the atoms (10DB, 20DB, 30DB, 40DB) of the surveyed molecules (MDB1, MDB2) in the data base (DB); for a plurality of reference molecules (M2, M3, M4), the values of which are known in connection to said property, the atomic types of the constituent atoms (210, 420) are determined; the atomic types of the atoms (10, 20, 30) of the molecule (M1 ) of interest are determined; by regressing to known values of the property of the reference molecules (M2, M3, M4), corresponding contribution values of the atomic types are obtained; the value of the property of the molecule (M1 ) of interest is calculated as a combination of the contribution values, obtained through a regression, of the atomic types of the molecule (M1 ) of interest. PDF – Espacenet

Application filed: 30/08/2013 by Crs4 S.R.L. Publication: 06/03/2014 of WO2014033670A2 Inventors: Maria Valentini, Detlef Walter Maria Hofmann, Enrico Pieroni

Classifications:

• G16C20/30 Prediction of properties of chemical compounds, compositions or mixtures
• G16C20/70 Machine learning, data mining or chemometrics