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Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction.
Traian Sulea
Hervé Hogues
Enrico O. Purisima
Published in:
J. Comput. Aided Mol. Des. (2012)
Keyphrases
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exhaustive search
virtual screening
solution space
dynamic programming
chemical structures
computational complexity
search methods
search space
simulated annealing
drug discovery
similarity searching
energy minimization
pairwise
data mining
database systems
optimal solution