biostudies-literatureUnknown16(7)Hartmann CWe introduce a new algorithm, IRECS (Iterative REduction of Conformational Space), for identifying ensembles of most probable side-chain conformations for homology modeling. On the basis of a given rotamer library, IRECS ranks all side-chain rotamers of a protein according to the probability with which each side chain adopts the respective rotamer conformation. This ranking enables the user to select small rotamer sets that are most likely to contain a near-native rotamer for each side chain. IRECS can therefore act as a fast heuristic alternative to the Dead-End-Elimination algorithm (DEE). In contrast to DEE, IRECS allows for the selection of rotamer subsets of arbitrary size, thus being able to define structure ensembles for a protein. We show that the selection of more than one rotamerProtein science : a publication of the Protein Society1294-307https://www.ebi.ac.uk/biostudies/studies/S-EPMC2206697biostudies-literatureIRECS: a new algorithm for the selection of most probable ensembles of side-chain conformations in protein models.PMC2206697Lengauer TAntes IHartmann CfalseIRECS: a new algorithm for the selection of most probable ensembles of side-chain conformations in protein models.We introduce a new algorithm, IRECS (Iterative REduction of Conformational Space), for identifying ensembles of most probable side-chain conformations for homology modeling. On the basis of a given rotamer library, IRECS ranks all side-chain rotamers of a protein according to the probability with which each side chain adopts the respective rotamer conformation. This ranking enables the user to select small rotamer sets that are most likely to contain a near-native rotamer for each side chain. IRECS can therefore act as a fast heuristic alternative to the Dead-End-Elimination algorithm (DEE). In contrast to DEE, IRECS allows for the selection of rotamer subsets of arbitrary size, thus being able to define structure ensembles for a protein. We show that the selection of more than one rotamer2007-01-01T00:00:00Z2007 Jul2025-04-25T21:20:44.971Z2019-03-27T02:43:49ZS-EPMC22066971756774910.1110/ps.062658307