Concepedia

Is it possible to increase hit rates in structure-based virtual screening by pharmacophore filtering? An investigation of the advantages and pitfalls of post-filtering

Daniel Muthas, Yogesh Sabnis, Magnus Lundborg, Anders Karlén

Journal of Molecular Graphics and Modelling · 2007 · 60 citations · 48 references

Concepts

Pharmaceutical ResearchVirtual ScreeningHit IdentificationMedicineBioanalysisPharmacophore FilteringRational Drug DesignBiostatisticsDrug ScreeningPharmacologyStructure-based Virtual ScreeningDrug DiscoveryHigh-throughput Screening

References

48

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 38.9K citations

Biological Database, Biochemistry, Structural Bioinformatics +12

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15K citations

Organic Molecules, Engineering, Conformational Energetics +13

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11K citations

Development Settings, Pharmaceutical Science, Drug Target +8

The price of innovation: new estimates of drug development costs

Joseph A. DiMasi, Ronald W. Hansen, Henry G. Grabowski · Journal of Health Economics · 2003 · 4.3K citations

Economics, Pharmaceutical Innovation, Applied Economics +11

Improved protein–ligand docking using GOLD

Marcel L. Verdonk, Jason C. Cole, Michael J. Hartshorn et al. · Proteins Structure Function and Bioinformatics · 2003 · 3K citations · Full text