The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.
Alexander HeifetzEwa I. ChudykLaura GleaveMatteo AldeghiVadim CherezovDmitri G. FedorovPhilip C. BigginMichael J. BodkinPublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- high accuracy
- synthetic data
- preprocessing
- significant improvement
- prior knowledge
- dynamic programming
- feature set
- probabilistic model
- optimization method
- high precision
- detection method
- computationally efficient
- experimental evaluation
- pairwise
- learning algorithm
- clustering method
- computational cost
- computational complexity