| 摘要 |
A method of construction and selection of virtual libraries in combinatorial chemistry is described, comprising the steps of: preparing a three-dimensional structure of a target macromolecule (PROT); determining one or more receptor sites of the macromolecular target (PROT); creating a first virtual library ( 300 ) of compounds starting with at least one input library ( 100;200 ); calculating a plurality of molecular descriptors for each molecule of the first virtual library ( 300 ), generating a second virtual library ( 400 ) containing each molecule of the first library ( 100; 200; 50 ) and the values of the molecular descriptors; selecting a representative subset ( 500 ) of the second virtual library ( 400 ); calculating for each molecule belonging to the representative subset a value of a quantity (E<SUB>dock</SUB>) associated with the formation of a bond between the target macromolecule (PROT) and each molecule belonging to the representative subset ( 500 ); and obtaining by way of simulation through "Machine Learning" methods for each molecule of a plurality of molecules of the second virtual library ( 400 ) and not belonging to the representative subset ( 500 ) a value of the quantity (E<SUB>dock</SUB>) associated with the formation of a bond between the macromolecular target (PROT) and each molecule of a plurality of molecules not belonging to the representative subset ( 500 ). |
