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Application of Computational Methods for the Design of BACE-1 Inhibitors: Validation of in Silico Modelling.
- Source :
-
International Journal of Molecular Sciences . Mar2014, Vol. 15 Issue 3, p5128-5139. 19p. 1 Color Photograph, 1 Chart, 4 Graphs. - Publication Year :
- 2014
-
Abstract
- ß-Secretase (BACE-1) constitutes an important target for search of anti-Alzheimer's drugs. The first inhibitors of this enzyme were peptidic compounds with high molecular weight and low bioavailability. Therefore, the search for new efficient non-peptidic inhibitors has been undertaken by many scientific groups. We started our work from the development of in silico methodology for the design of novel BACE-1 ligands. It was validated on the basis of crystal structures of complexes with inhibitors, redocking, cross-docking and training/test sets of reference ligands. The presented procedure of assessment of the novel compounds as ß-secretase inhibitors could be widely used in the design process. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16616596
- Volume :
- 15
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- International Journal of Molecular Sciences
- Publication Type :
- Academic Journal
- Accession number :
- 95277768
- Full Text :
- https://doi.org/10.3390/ijms15035128