ダウンロード数: 385
このアイテムのファイル:
ファイル | 記述 | サイズ | フォーマット | |
---|---|---|---|---|
S0219720013430075.pdf | 209.42 kB | Adobe PDF | 見る/開く |
タイトル: | Breadth-first search approach to enumeration of tree-like chemical compounds. |
著者: | Zhao, Yang Hayashida, Morihiro Jindalertudomdee, Jira Nagamochi, Hiroshi Akutsu, Tatsuya https://orcid.org/0000-0001-9763-797X (unconfirmed) |
著者名の別形: | 林田, 守広 |
キーワード: | Enumeration chemical graphs breadth-first search drug design tree structure |
発行日: | 15-Nov-2013 |
出版者: | World Scientific Publishing |
誌名: | Journal of bioinformatics and computational biology |
巻: | 11 |
号: | 6 |
論文番号: | 1343007 |
抄録: | Molecular 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. |
著作権等: | Electronic 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/jbcb 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。 This is not the published version. Please cite only the published version. |
URI: | http://hdl.handle.net/2433/196770 |
DOI(出版社版): | 10.1142/S0219720013430075 |
PubMed ID: | 24372036 |
出現コレクション: | 学術雑誌掲載論文等 |
このリポジトリに保管されているアイテムはすべて著作権により保護されています。