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ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.
Anikó Udvarhelyi
Stephane Rodde
Rainer Wilcken
Published in:
J. Comput. Aided Mol. Des. (2021)
Keyphrases
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ligand docking
closed form
chemical compounds
data mining
information retrieval
data sets
optimal solution
higher level
business process
linear equations
workflow management