Molecular Shape Encoding - ėShape Signaturesî
Zauharís ėShape Signaturesî provide encoded molecular shape fingerprints based on internal reflection ray-tracing within a molecular envelope.
- Ray length distribution
- Reflection Angle distribution
ėShape Signaturesî have been used effectively by Zauhar for molecular classification.
- Estrogenic compound identification (reported at 220th ACS Meeting in Washington D.C.)
Can more be done?
- Coupling of TAE/RECON electronic property reconstruction with ėShape Signatureî technology
- Generation Shape-aware electronic QSAR Descriptors