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Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory.
Sohvi Luukkonen
Luc Belloni
Daniel Borgis
Maximilien Levesque
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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database
ligand docking
virtual screening
databases
database systems
relational databases
higher order
drug design
markov random field
drug discovery
data sets
molecular structure
chemical compounds
database queries
pairwise
chemical reactions
theoretical framework
molecular interactions
metadata