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Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.
Daniel Cappel
Steven L. Dixon
Woody Sherman
Jianxin Duan
Published in:
J. Comput. Aided Mol. Des. (2015)
Keyphrases
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virtual screening
drug discovery
similarity searching
chemical structures
drug design
similarity search
early stage
high throughput
high dimensional
binding sites
biological systems
search tools
database
content analysis
data structure
data mining tools
network analysis