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Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.
Ajay N. Jain
Ann E. Cleves
Qi Gao
Xiao Wang
Yizhou Liu
Edward C. Sherer
Mikhail Y. Reibarkh
Published in:
J. Comput. Aided Mol. Des. (2019)
Keyphrases
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high level
depth first search
complex data
general purpose
constraint satisfaction
higher level
simulated annealing
search algorithm
real time
evolutionary algorithm
database
case study
data mining
real world
shared memory
parallel implementation
generation process