Modeling Robust QSAR. 1. Coding Molecules in 3D-QSAR - from a Point to Surface Sectors and Molecular Volumes.
Rafal GieleciakTomasz MagdziarzAndrzej BakJaroslaw PolanskiPublished in: J. Chem. Inf. Model. (2005)
Keyphrases
- drug discovery
- drug design
- virtual screening
- three dimensional
- surface points
- van der waals
- molecular structures
- early stage
- molecular structure
- protein structure prediction
- physical models
- coding scheme
- normal vectors
- object surface
- coding method
- scientific data
- d objects
- registration errors
- optical axis
- virtual camera
- surface reconstruction
- dna sequences
- molecular interactions