RigFit: A new approach to superimposing ligand molecules.

Christian Lemmen Claus Hiller Thomas Lengauer

Published in: J. Comput. Aided Mol. Des. (1998)

Keyphrases

virtual screening
drug discovery
high throughput
similarity searching
drug design
binding sites
scoring function
neural network
artificial intelligence
databases
information retrieval
genetic algorithm
similarity measure
data structure
chemical compounds
molecular structure