High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators.
Nils-Ole FriedrichAgnes MeyderChristina de Bruyn KopsKai SommerFlorian FlachsenbergMatthias RareyJohannes KirchmairPublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- protein structure
- high quality
- protein structure prediction
- protein folding
- drug design
- amino acids
- protein protein
- protein sequences
- virtual screening
- secondary structure
- drug discovery
- protein function
- protein classification
- low energy
- lower bound
- upper bound
- neural network
- worst case
- protein protein interactions
- molecular biology
- amino acid sequences
- protein chains
- synthetic datasets
- low quality
- ensemble learning
- scoring function
- graph theory
- random forest
- similarity search
- contact map
- image quality
- learning algorithm
- protein backbone
- physicochemical properties
- high resolution
- multi class
- chemical compounds
- highly accurate
- computational methods
- coarse grained