Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6.
Rita SantosJozef HritzChris OostenbrinkPublished in: J. Chem. Inf. Model. (2010)
Keyphrases
- molecular dynamics
- neural network
- data sets
- artificial intelligence
- drug discovery
- simulation study
- molecular dynamics simulations
- molecular structure
- dna computing
- water resources
- simulation models
- numerical simulations
- information technology
- multiscale
- bayesian networks
- three dimensional
- clustering algorithm
- search engine
- information retrieval
- machine learning