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dc.contributor.authorZhao, Yangen
dc.contributor.authorHayashida, Morihiroen
dc.contributor.authorJindalertudomdee, Jiraen
dc.contributor.authorNagamochi, Hiroshien
dc.contributor.authorAkutsu, Tatsuyaen
dc.contributor.alternative林田, 守広ja
dc.date.accessioned2015-04-03T04:54:24Z-
dc.date.available2015-04-03T04:54:24Z-
dc.date.issued2013-11-15-
dc.identifier.issn0219-7200-
dc.identifier.urihttp://hdl.handle.net/2433/196770-
dc.description.abstractMolecular enumeration plays a basic role in the design of drugs, which has been studied by mathematicians, computer scientists, and chemists for quite a long time. Although many researchers are involved in developing enumeration algorithms specific to drug design systems, molecular enumeration is still a hard problem to date due to its exponentially increasing large search space with larger number of atoms. To alleviate this defect, we propose efficient algorithms, BfsSimEnum and BfsMulEnum to enumerate tree-like molecules without and with multiple bonds, respectively, where chemical compounds are represented as molecular graphs. In order to reduce the large search space, we adjust some important concepts such as left-heavy, center-rooted, and normal form to molecular tree graphs. Different from many existing approaches, BfsSimEnum and BfsMulEnum firstly enumerate tree-like compounds by breadth-first search order. Computational experiments are performed to compare with several existing methods. The results suggest that our proposed methods are exact and more efficient.en
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherWorld Scientific Publishingen
dc.rightsElectronic version of an article published as Journal of Bioinformatics and Computational Biology, 11 (2013), 1343007, DOI: 10.1142/S0219720013430075 © World Scientific Publishing Company http://www.worldscientific.com/worldscinet/jbcben
dc.rightsこの論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。ja
dc.rightsThis is not the published version. Please cite only the published version.en
dc.subjectEnumerationen
dc.subjectchemical graphsen
dc.subjectbreadth-first searchen
dc.subjectdrug designen
dc.subjecttree structureen
dc.subject.meshAlgorithmsen
dc.subject.meshChemistry, Pharmaceutical/methodsen
dc.subject.meshDrug Designen
dc.subject.meshOrganic Chemicalsen
dc.titleBreadth-first search approach to enumeration of tree-like chemical compounds.en
dc.typejournal article-
dc.type.niitypeJournal Article-
dc.identifier.jtitleJournal of bioinformatics and computational biologyen
dc.identifier.volume11-
dc.identifier.issue6-
dc.relation.doi10.1142/S0219720013430075-
dc.textversionauthor-
dc.identifier.artnum1343007-
dc.identifier.pmid24372036-
dcterms.accessRightsopen access-
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