|Title||Spotting and designing promiscuous ligands for drug discovery.|
|Publication Type||Journal Article|
|Year of Publication||2016|
|Authors||P Schneider, M Röthlisberger, D Reker, and G Schneider|
|Pagination||1135 - 1138|
The promiscuous binding behavior of bioactive compounds forms a mechanistic basis for understanding polypharmacological drug action. We present the development and prospective application of a computational tool for identifying potential promiscuous drug-like ligands. In combination with computational target prediction methods, the approach provides a working concept for rationally designing such molecular structures. We could confirm the multi-target binding of a de novo generated compound in a proof-of-concept study relying on the new method.
|Short Title||Chemical Communications|