Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions.
Peter ErtlAnsgar SchuffenhauerPublished in: J. Cheminformatics (2009)
Keyphrases
- virtual screening
- ligand docking
- drug discovery
- scoring function
- pharmaceutical industry
- drug design
- chemical compounds
- computational complexity
- similarity searching
- molecular structure
- chemical reactions
- real world
- worst case
- decision problems
- molecular structures
- accurate estimation
- estimation accuracy
- space complexity
- molecular interactions
- image sequences