Published in J Chem Inf Model on February 12, 2013
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Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge. J Comput Aided Mol Des (2016) 0.75
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A Novel Class of Small Molecule Agonists with Preference for Human over Mouse TLR4 Activation. PLoS One (2016) 0.75
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Surveying implicit solvent models for estimating small molecule absolute hydration free energies. J Comput Chem (2011) 1.00
Scoring and lessons learned with the CSAR benchmark using an improved iterative knowledge-based scoring function. J Chem Inf Model (2011) 0.96
Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets. J Chem Inf Model (2011) 0.88
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Pharmer: efficient and exact pharmacophore search. J Chem Inf Model (2011) 1.22
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Exhaustive fluorine scanning toward potent p53-Mdm2 antagonists. ChemMedChem (2011) 1.01
Small-molecule inhibitor starting points learned from protein-protein interaction inhibitor structure. Bioinformatics (2011) 0.99
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Ensemble modeling of substrate binding to cytochromes P450: analysis of catalytic differences between CYP1A orthologs. Biochemistry (2007) 0.96
Experimentally based contact energies decode interactions responsible for protein-DNA affinity and the role of molecular waters at the binding interface. Nucleic Acids Res (2009) 0.93
PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure. Nucleic Acids Res (2012) 0.93
Performance of the first protein docking server ClusPro in CAPRI rounds 3-5. Proteins (2005) 0.92
SIMPLE estimate of the free energy change due to aliphatic mutations: superior predictions based on first principles. Proteins (2007) 0.86
Acidic groups docked to well defined wetted pockets at the core of the binding interface: a tale of scoring and missing protein interactions in CAPRI. Proteins (2007) 0.84
The carboxyl tail of alpha-actinin-4 regulates its susceptibility to m-calpain and thus functions in cell migration and spreading. Int J Biochem Cell Biol (2013) 0.81
Consensus alignment server for reliable comparative modeling with distant templates. Nucleic Acids Res (2004) 0.81
Discovery of a novel activator of 5-lipoxygenase from an anacardic acid derived compound collection. Bioorg Med Chem (2013) 0.81
Electrostatic hot spot on DNA-binding domains mediates phosphate desolvation and the pre-organization of specificity determinant side chains. Nucleic Acids Res (2010) 0.80
Modeling the assembly of the multiple domains of α-actinin-4 and its role in actin cross-linking. Biophys J (2013) 0.79
Shape-based virtual screening with volumetric aligned molecular shapes. J Comput Chem (2014) 0.79
Novel modulation factor quantifies the role of water molecules in protein interactions. Proteins (2010) 0.78