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Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives.
Paul J. Smith
Paul L. A. Popelier
Published in:
J. Comput. Aided Mol. Des. (2004)
Keyphrases
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quantitative structure activity
drug design
protein structure prediction
drug discovery
pairwise
graph theory
protein sequences
computational biology
multi agent systems
high precision
early stage
coarse grained