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DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism
Abstract Comparison of ligand poses generated by protein–ligand docking programs has often been carried out with the assumption of direct atomic correspondence between ligand structures. However, this correspondence is not necessarily chemically relevant for symmetric molecules and can lead to an ar...
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| 主要な著者: | , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
BMC
2019-06-01
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| シリーズ: | Journal of Cheminformatics |
| 主題: | |
| オンライン･アクセス: | http://link.springer.com/article/10.1186/s13321-019-0362-7 |
| タグ: |
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