G16C COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
Description
G16C encompasses computational and informatics techniques applied to chemistry and materials science, including molecular modeling, quantum chemistry simulations, drug discovery algorithms, and chemical database systems. This subclass covers software tools, databases, and computational methods for predicting molecular properties, simulating chemical reactions, optimizing material structures, and analyzing chemical data at scale. Applications include structure-activity relationship (SAR) analysis, virtual screening, molecular docking, and materials property prediction. The classification excludes general data processing (G16B for biological data) and purely experimental chemical or materials testing.
4 direct subcodes
Child Classifications
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- G16C 10/00 Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
- G16C 20/00 Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C 60/00 Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
- G16C 99/00 Subject matter not provided for in other groups of this subclass