Molecular descriptors capture diverse structural information of molecules and are a prerequisite for ligand-based similarity searching. In this study, we introduce topological matrix-based descriptors to virtual screening for hit discovery. We evaluated the usefulness of matrix-based descriptors in a retrospective setting and compared them with topological pharmacophore descriptors. Special attention was given to the influence of data pre-processing and the applied similarity metric on the virtual screening performance. Overall, the MB descriptors showed a competitive and complementary performance to other descriptors. A prospective screen of a commercial compound library led to the discovery of a novel natural-product-derived cyclooxygenase-2 inhibitor predicted to interact differently with the target protein compared to the query compound ibuprofen. The results of our study motivate the use of matrix-based descriptors for molecular similarity-based virtual screening and scaffold hopping.
GRISONI, F., Reker, D., Schneider, P., Friedrich, L., CONSONNI, V., TODESCHINI, R., et al. (2017). Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening. MOLECULAR INFORMATICS, 36(1-2, Special Issue) [10.1002/minf.201600091].
Citazione: | GRISONI, F., Reker, D., Schneider, P., Friedrich, L., CONSONNI, V., TODESCHINI, R., et al. (2017). Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening. MOLECULAR INFORMATICS, 36(1-2, Special Issue) [10.1002/minf.201600091]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Presenza di un coautore afferente ad Istituzioni straniere: | Si | |
Titolo: | Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening | |
Autori: | GRISONI, F; Reker, D; Schneider, P; Friedrich, L; CONSONNI, V; TODESCHINI, R; Koeberle, A; Werz, O; Schneider, G | |
Autori: | GRISONI, FRANCESCA (Primo) | |
Data di pubblicazione: | 2017 | |
Lingua: | English | |
Rivista: | MOLECULAR INFORMATICS | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/minf.201600091 | |
Appare nelle tipologie: | 01 - Articolo su rivista |