Shaping the interaction landscape of bioactive molecules | Zendy

David Gfeller | Zendy; Olivier Michielin | Zendy; Vincent Zoete | Zendy

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Shaping the interaction landscape of bioactive molecules

Author(s) -

David Gfeller,

Olivier Michielin,

Vincent Zoete

Publication year - 2013

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btt540

Subject(s) - similarity (geometry) , molecule , set (abstract data type) , chemical similarity , biological system , small molecule , structural similarity , ligand (biochemistry) , computational biology , computer science , macromolecule , chemistry , biology , artificial intelligence , biochemistry , receptor , image (mathematics) , programming language , organic chemistry

Most bioactive molecules perform their action by interacting with proteins or other macromolecules. However, for a significant fraction of them, the primary target remains unknown. In addition, the majority of bioactive molecules have more than one target, many of which are poorly characterized. Computational predictions of bioactive molecule targets based on similarity with known ligands are powerful to narrow down the number of potential targets and to rationalize side effects of known molecules.

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