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Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution.
Jeremy R. Greenwood
David Calkins
Arron P. Sullivan
John C. Shelley
Published in:
J. Comput. Aided Mol. Des. (2010)
Keyphrases
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ligand docking
prediction accuracy
neural network
chemical compounds
mathematical model
prediction error
database
genetic algorithm
optimal solution
real world
optimization method
prediction model
highly accurate
linear equations
drug design
virtual screening
pharmaceutical industry