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Steffen Lindert, Jacob D. Durrant and J. Andrew McCammon LigMerge: A Fast Algorithm to Generate Models of Novel Potential Ligands from Sets of Known Binders Chemical Biology & Drug Design 80

Version of Record online: 27 JUN 2012 | DOI: 10.1111/j.1747-0285.2012.01414.x

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A novel automated, ligand-based algorithm ‘LigMerge’ for systematically ‘swapping’ the chemical moieties of known ligands in order to generate novel ligands with potentially improved potency has been developed. LigMerge identifies the maximum common substructure of two three-dimensional ligand models, and then systematically mixes and matches the distinct fragments attached to the common substructure at each common atom, thereby generating multiple compound models related to the known inhibitors that can be evaluated using computer docking prior to synthesis and experimental testing.

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