Abstract:
:Virtual screening encompasses a wide range of computational approaches aimed at the high-throughput, cost-efficient exploration of chemical libraries or databases to discover new bioactive compounds or novel medical indications of known drugs. Here, we have performed a systematic comparison of the performance of a large number of 2D and 3D ligand-based approaches (2D and 3D similarity, QSAR models, pharmacophoric hypothesis) in a simulated virtual campaign on a chemical library containing 50 known anticonvulsant drugs and 950 decoys with no previous reports of anticonvulsant effect. To perform such comparison, we resorted to Receiver Operating Characteristic curves. We also tested the relative performance of consensus methodologies. Our results indicate that the selective combination of the individual approaches (through voting and ranking combination schemes) significantly outperforms the individual algorithms and/or models. Among the best-performing individual approaches, 2D similarity search based on circular fingerprints and 3D similarity approaches should be highlighted. Combining the results from different query molecules also led to enhanced enrichment.
journal_name
Comb Chem High Throughput Screenjournal_title
Combinatorial chemistry & high throughput screeningauthors
Di Ianni ME,Gantner ME,Ruiz ME,Castro EA,Bruno-Blanch LE,Talevi Adoi
10.2174/1386207318666150305151420subject
Has Abstractpub_date
2015-01-01 00:00:00pages
387-98issue
4eissn
1386-2073issn
1875-5402pii
CCHTS-EPUB-65691journal_volume
18pub_type
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