De novo ligand design with explicit water molecules: an application to bacterial neuraminidase
- 1 January 2002
- journal article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 16 (7) , 479-499
- https://doi.org/10.1023/a:1021273501447
Abstract
Most computer-aided drug design methods ignore the presence of crystallographically-determined water molecules in the binding site of a target protein. In this paper, our de novoligand design...Keywords
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