The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors
Open accessAbstract
Virtual and high-throughput screens (HTS) should have complementary strengths and weaknesses, but studies that prospectively and comprehensively compare them are rare. We undertook a parallel docking and HTS screen of 197861 compounds against cruzain, a thiol protease target for Chagas disease, looking for reversible, competitive inhibitors. On workup, 99% of the hits were eliminated as false positives, yielding 146 well-behaved, competitive ligands. These fell into five chemotypes: two were prioritized by scoring among the top 0.1% of the docking-ranked library, two were prioritized by behavior in the HTS and by clustering, and one chemotype was prioritized by both approaches. Determination of an inhibitor/cruzain crystal structure and comparison of the high-scoring docking hits to experiment illuminated the origins of docking false-negatives and false-positives. Prioritizing molecules that are both predicted by docking and are HTS-active yields well-behaved molecules, relatively unobscured by the false-positives to which both techniques are individually prone.
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Cites
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Self-citationPredicting new molecular targets for known drugs
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Self-citationA model binding site for testing scoring functions in molecular docking.
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Self-citationDivergent modes of enzyme inhibition in a homologous structure-activity series.
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Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.
Mysinger, M. M., Carchia, M., Irwin, J. J., & Shoichet, B. K. (2012) · Journal of Medicinal Chemistry · doi:10.1021/jm300687e · Cited by 2,412
A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design
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Structure-based drug screening for G-protein-coupled receptors
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Self-citationWScore: a flexible and accurate treatment of explicit water molecules in ligand-receptor docking.
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Metadata
- Authors
- Ferreira, R. S., Simeonov, A., Jadhav, A., Eidam, O., Mott, B. T., Keiser, M. J., McKerrow, J. H., Maloney, D. J., Irwin, J. J., & Shoichet, B. K.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-06-11
- Volume
- 53
- Issue
- 13
- Pages
- 4891-4905
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2146216242
- Cited by
- 247
- References
- 7
- FWCI
- 13.28
- Type
- journal article
- Language
- en
- Open access
- hybrid
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