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References from CURRENT PROGRESS IN STRUCTURE-BASED RATIONAL DRUG DESIGN MARKS A NEW MINDSET IN DRUG DISCOVERY. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
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Limiting assumptions in structure-based design: binding entropy
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Unresolved reference
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Unresolved reference
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Ligand efficiency: a useful metric for lead selection
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Unresolved reference
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Hierarchical structure-based virtual screening for drug design
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Docking and scoring in virtual screening for drug discovery: methods and applications
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The right road to drug discovery? Fragment-based screening casts doubt on the Lipinski route
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Unresolved reference
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Quo vadis, virtual screening? A comprehensive survey of prospective applications
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Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening
10.1021/jm100492z · 2010 · External reference
In silico drug discovery approaches on grid computing infrastructures
10.2174/157488410790410560 · 2010 · External reference
Structure-Based Drug Screening and Ligand-Based Drug Screening with Machine Learning
10.2174/138620709788167890 · 2009 · External reference
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Essential Factors for Successful Virtual Screening
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Unresolved reference
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10.1021/jp1076752 · 2011 · External reference
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Using Free Energy of Binding Calculations To Improve the Accuracy of Virtual Screening Predictions
10.1021/ci200126v · 2011 · External reference
Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions
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2011 · External reference
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Unresolved reference
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The role of absorption, distribution, metabolism, excretion and toxicity in drug discovery
10.2174/1568026033452096 · 2003 · External reference
Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design
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Free Energy Barriers for Escape of Water Molecules from Protein Hydration Layer The journal of Physical Chemistry
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2012 · External reference
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Unresolved reference
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10.1007/978-1-60327-317-6_4 · 2009 · External reference
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Unresolved reference
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10.1016/j.drudis.2008.02.007
10.1016/j.drudis.2008.02.007 · External reference
10.1038/nrc2559
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Unresolved reference
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QSCOP—SCOP quantified by structural relationships
2007 · External reference
Structural Evolution of the Protein Kinase–Like Superfamily
2005 · External reference
10.1096/fasebj.9.8.7768349
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Visualization and Measurement of ATP Levels in Living Cells Replicating Hepatitis C Virus Genome RNA
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Protein folding: a problem with multiple solutions
2012 · External reference
Comparison of sequence and structure alignments for protein domains
10.1002/prot.10163 · 2002 · External reference
A comparison of Position-Specific Score Matrices based on sequence and structure alignments
10.1110/ps.19902 · 2002 · External reference
Computational Methods for Protein Structure Prediction and Its Application in Drug Design
2011 · External reference
Protein contacts, inter-residue interactions and side-chain Modelling
10.1016/j.biochi.2007.11.007 · 2008 · External reference
IRECS: A new algorithm for the selection of most probable ensembles of side-chain conformations in protein models
10.1110/ps.062658307 · 2007 · External reference
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10.1016/j.jmb.2005.07.074
10.1016/j.jmb.2005.07.074 · External reference
Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors
10.1007/s10822-011-9425-1 · 2011 · External reference
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide
10.1007/s10822-012-9575-9 · 2012 · External reference
Surflex-Dock: Docking benchmarks and real-world application
10.1007/s10822-011-9533-y · 2012 · External reference
10.1023/a:1020155510718
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Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study
10.1007/s10822-006-9092-9 · 2007 · External reference
3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
10.1023/b:jcam.0000004622.13865.4f · 2003 · External reference
10.1007/bf00130399
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A comparative study of fragment screening methods on the p38a kinase: new methods, new insights
10.1007/s10822-011-9454-9 · 2011 · External reference
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Identifying the binding mode of a molecular scaffold
10.1023/b:jcam.0000022561.76694.5b · 2004 · External reference
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2006 · External reference
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Activation of G Protein-coupled receptors
10.1016/s0065-3233(07)74004-4 · 2007 · External reference
Activation of G protein-coupled receptors entails cysteine modulation of agonist binding
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GPCR agonist binding revealed by modeling and crystallography
2012 · External reference
New G-protein-coupled receptor crystal structures: insights and limitations
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Human μ Opioid Receptor Models with Evaluation of the Accuracy Using the Crystal Structure of the Murine μ Opioid Receptor
2012 · External reference
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X-ray structure breakthroughs in the GPCR transmembrane region
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GPCRDB information system for G protein-coupled receptors
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