Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape.
Andrea BasciuGiuliano MallociFabio PietrucciAlexandre M. J. J. BonvinAttilio Vittorio VargiuPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- protein structure
- protein folding
- amino acids
- protein structure prediction
- protein sequences
- dna binding
- monte carlo
- shape model
- shape representation
- amino acid sequences
- shape features
- secondary structure
- image volumes
- random sampling
- medial axis
- coarse grained
- shape descriptors
- protein function
- parameter space
- fine grained
- shape matching
- shape analysis
- gene expression