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Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem.
Ruud van Deursen
Lorenz C. Blum
Jean-Louis Reymond
Published in:
J. Comput. Aided Mol. Des. (2011)
Keyphrases
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chemical compounds
drug discovery
virtual screening
pharmaceutical industry
chemical reactions
neural network
ligand docking
higher dimensional
space time
vector space
low dimensional
decision support system
relational databases
data structure
three dimensional
chemical engineering
social networks
database