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SHOP: A Method For Structure‐Based Fragment and Scaffold Hopping |
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| Authors: | Fabien Fontaine Simon Cross Guillem Plasencia Manuel Pastor Prof Ismael Zamora Prof |
| Affiliation: | 1. Lead Molecular Design, S.L. Av. Cerdanyola 92‐94, 08173 Sant Cugat del Vallés, Barcelona (Spain);2. Molecular Discovery, Ltd. 215 Marsh Road, 1st Floor, HA5?5NE Pinner, Middlesex (UK);3. Universidad Pompeu Fabra‐IMIM, Dr. Aiguader 88, 08003 Barcelona, Barcelona (Spain), Fax: (+34)?935843347 |
| Abstract: | We present a method for fragment/scaffold substitution based on protein–ligand interactions. This concept goes beyond bioisosteric replacement, which only uses the structure of the fragment to replace as query. The methodology is validated with more than 10 biological targets relevant for drug discovery.  |
| Keywords: | compound libraries drug discovery scoring functions similarity analysis virtual screening |