Molecular fragments chemoinformatics.
Hubert KuhnStefan NeumannChristoph SteinbeckCarsten WittekindtAchim ZielesnyPublished in: J. Cheminformatics (2010)
Keyphrases
- drug discovery
- virtual screening
- computational methods
- three dimensional
- fine grained
- similarity searching
- horizontal fragmentation
- early stage
- drug design
- relational databases
- systems biology
- biological systems
- van der waals
- molecular dynamics
- protein structure prediction
- machine learning
- scientific data
- statistical methods
- case study