De Novo Ligand Design to Partially Flexible Active Sites: Application of the ReFlex Algorithm to Carboxypeptidase A, Acetylcholinesterase, and the Estrogen Receptor.
Stuart Firth-ClarkStewart B. KirtonHenriëtte M. G. WillemsAnthony WilliamsPublished in: J. Chem. Inf. Model. (2008)
Keyphrases
- preprocessing
- learning algorithm
- optimal solution
- simulated annealing
- experimental evaluation
- matching algorithm
- detection algorithm
- theoretical analysis
- times faster
- high accuracy
- computational cost
- recognition algorithm
- search space
- np hard
- probabilistic model
- cost function
- convergence rate
- computationally efficient
- clustering method
- breast cancer
- improved algorithm
- genetic algorithm
- sequence data
- tree structure
- ant colony optimization
- expectation maximization
- particle swarm optimization
- multi objective
- lower bound
- website