Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs.
Christopher R. CorbeilNicolas MoitessierPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- virtual screening
- drug design
- binding sites
- drug discovery
- protein structure prediction
- similarity searching
- protein structure
- high throughput
- scoring function
- protein folding
- classification accuracy
- dead end
- computational cost
- prediction accuracy
- gene expression
- amino acids
- high accuracy
- dna sequences
- chemical compounds
- protein protein
- computer programs
- highly accurate
- transcription factors
- amino acid sequences
- graph theory
- highly flexible
- input data
- molecular structures
- statistical significance