In a molecule screening a substance is tested for optimization of any potential properties (see "quantum chemistry"). Here it can either be searched for structures, which possess the desired properties, or for derivatives in known systems, which possess better properties.
Molecule Screening
CreativeQuantum applies various structural scaffolds and substitution patterns at the screenings.
A structural scaffold can be varied at any position by selected substituent libraries.
Examples:
- Substrate interactions
- Structure and network stability
- Acidity/Basicity
- Electrophilicity/Nucleophilicity
- Abs. of UV / Vis and IR radiation
- Polarities
- HOMO-LUMO gaps
