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COSMOsim 結構軟體​

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Based on the fact that ligands similar to an active ligand show an increased probability to be also active, ligand-based drug design does not require a target structure. The art of ligand-based drug design thus consists of finding adequate representations of the intermolecular interaction patterns of ligands defining a meaningful similarity measure. Typically, the similarity between ligand molecules is assessed in terms of two- or three-dimensional structure, shape, polar interactions, and pharmacophoric models.

COSMOsim3D is a unique and very robust method for automatic and unsupervised field-based ligand-ligand alignment and similarity searches. It utilizes local σ-profiles, which have been proved to contain the required information on the relevant molecular interactions.

The molecular surface charge approach of COSMOsim3D naturally enables scaffold hopping. Thus, the COSMOsim3D method is suited for datasets with different chemotypes, allowing users to find alternative chemical scaffolds with similar shape and polar features.​


基於配位基類似於活性配位基會明顯地增加活性的概率,以配位基為主的藥物設計不需要標靶結構。因此,配位基藥物的設計包括尋找一個有意義的相似性度量的分子相互作用模型。另外,配位基分子之間的相似性在二維或三維結構、形狀、極性相互作用和藥效模型來也是評定的重要項目。

COSMOsim3D 是針對配位體瞄準和相似性搜索的自動軟體,非常地獨特且可靠的工具。它利用本地配置文件,並已證實能提供對相關分子相互作用所需的信息。

COSMOsim3D 方法適用於不同化學類型的數據集,讓用戶可以找到相似的形狀和極性的功能替代化學架構。

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