LigMerge is a novel drug-design algorithm which combines structures of known binders to generate similar but structurally distinct compounds that can be tested for binding.
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Chem Biol Drug Des. 2012 Sep;80(3):358-65. doi: 10.1111/j.1747-0285.2012.01414.x. Epub 2012 Jun 27.
LigMerge: a fast algorithm to generate models of novel potential ligands from sets of known binders.
Lindert S, Durrant JD, McCammon JA.