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Insights from Fragment Hit Binding Assays by Molecular Simulations.
Noelia Ferruz
Matthew J. Harvey
Jordi Mestres
Gianni De Fabritiis
Published in:
J. Chem. Inf. Model. (2015)
Keyphrases
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molecular dynamics
molecular dynamics simulations
data mining
hiv protease
transcription factor binding sites
numerical simulations
scientific data
drug discovery
databases
neural network
information systems
three dimensional
data analysis
temporal logic
high performance computing
sequence analysis