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Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases.
S. Kashif Sadiq
David W. Wright
Simon J. Watson
Stefan J. Zasada
Ileana Stoica
Peter V. Coveney
Published in:
J. Chem. Inf. Model. (2008)
Keyphrases
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drug discovery
virtual screening
drug design
hiv protease
pairwise
upper bound
human immunodeficiency virus
worst case
automated analysis
semi automated
fully automated
early stage
lower bound
three dimensional
biological systems
data mining
knowledge discovery
molecular structure
objective function