Virtual screening for compounds that mimic protein-protein interface epitopes.
J Comput Chem
; 33(5): 573-9, 2012 Feb 15.
Article
de En
| MEDLINE
| ID: mdl-22162049
Modulation of protein-protein interactions (PPI) has emerged as a new concept in rational drug design. Here, we present a computational protocol for identifying potential PPI inhibitors. Relevant regions of interfaces (epitopes) are predicted for three-dimensional protein models and serve as queries for virtual compound screening. We present a computational screening protocol that incorporates two different pharmacophore models. One model is based on the mathematical concept of autocorrelation vectors and the other utilizes fuzzy labeled graphs. In a proof-of-concept study, we were able to identify serine protease inhibitors using a predicted trypsin epitope as query. Our virtual screening framework may be suited for rapid identification of PPI inhibitors and suggesting bioactive tool compounds.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Protéines
/
Mimétisme moléculaire
/
Épitopes
Type d'étude:
Diagnostic_studies
/
Prognostic_studies
/
Screening_studies
Langue:
En
Journal:
J Comput Chem
Sujet du journal:
QUIMICA
Année:
2012
Type de document:
Article
Pays d'affiliation:
Suisse
Pays de publication:
États-Unis d'Amérique