FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
- 8 November 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Modeling
- Vol. 48 (11) , 2108-2117
- https://doi.org/10.1021/ci800110p
Abstract
FieldScreen, a ligand-based Virtual Screening (VS) method, is described. Its use of 3D molecular fields makes it particularly suitable for scaffold hopping, and we have rigorously validated it for this purpose using a clustered version of the Directory of Useful Decoys (DUD). Using thirteen pharmaceutically relevant targets, we demonstrate that FieldScreen produces superior early chemotype enrichments, compared to DOCK. Additionally, hits retrieved by FieldScreen are consistently lower in molecular weight than those retrieved by docking. Where no X-ray protein structures are available, FieldScreen searches are more robust than docking into homology models or apo structures.Keywords
This publication has 41 references indexed in Scilit:
- Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking AccuracyJournal of Chemical Information and Modeling, 2007
- Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based ApproachesJournal of Chemical Information and Modeling, 2007
- Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand BindingJournal of Medicinal Chemistry, 2006
- A Critical Assessment of Docking Programs and Scoring FunctionsJournal of Medicinal Chemistry, 2005
- Virtual Screening in Drug DiscoveryPublished by Taylor & Francis ,2005
- A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein InteractionJournal of Medicinal Chemistry, 2005
- Molecular similarity: a key technique in molecular informaticsOrganic & Biomolecular Chemistry, 2004
- Measuring CAMD technique performance: A virtual screening case study in the design of validation experimentsJournal of Computer-Aided Molecular Design, 2004
- On the Properties of Bit String-Based Measures of Chemical SimilarityJournal of Chemical Information and Computer Sciences, 1998
- Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteinsJournal of the American Chemical Society, 1988