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SpeciFlex: A Protocol for Mining Binding Site Conformational Selectivity in Structure-Based Inhibitor Discovery
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Side-chain flexibility in proteins upon ligand binding
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Peptide Folding: When Simulation Meets Experiment
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The Design of Leadlike Combinatorial Libraries
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Sampling protein conformations and pathways
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CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
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Scoring ligand similarity in structure‐based virtual screening
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Protein flexibility predictions using graph theory
inferredcites →https://doi.org/10.1002/prot.20149openalex-snapshot
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
inferredcites →https://doi.org/10.1002/prot.20179openalex-snapshot
Modeling correlated main‐chain motions in proteins for flexible molecular recognition
inferredcites →https://doi.org/10.1002/prot.340210302openalex-snapshot
Funnels, pathways, and the energy landscape of protein folding: A synthesis
inferredcites →https://doi.org/10.1006/jmbi.2000.4029openalex-snapshot
The 1.0 Å crystal structure of Ca2+-bound calmodulin: an analysis of disorder and implications for functionally relevant plasticity
inferredcites →https://doi.org/10.1006/jmbi.2001.4551openalex-snapshot
FlexE: efficient molecular docking considering protein structure variations
inferredcites →https://doi.org/10.1007/s10822-006-9043-5openalex-snapshot
Discovering New Classes of Brugia malayi Asparaginyl-tRNA Synthetase Inhibitors and Relating Specificity to Conformational Change
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New inhibitors for expression of IgE receptor on human mast cell
inferredcites →https://doi.org/10.1016/j.sbi.2004.01.005openalex-snapshot
Conformational changes associated with protein–protein interactions
inferredcites →https://doi.org/10.1016/j.sbi.2005.08.007openalex-snapshot
Coarse-grained normal mode analysis in structural biology
inferredcites →https://doi.org/10.1016/j.sbi.2007.09.011openalex-snapshot
Intrinsic dynamics of enzymes in the unbound state and relation to allosteric regulation
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Native states of adenylate kinase are two active sub‐ensembles
inferredcites →https://doi.org/10.1016/s0021-9258(18)99730-9openalex-snapshot
The Amino Acid Sequence of an Extracellular Nuclease of Staphylococcus aureus
inferredcites →https://doi.org/10.1016/s0968-0004(03)00135-xopenalex-snapshot
Conformational diversity and protein evolution – a 60-year-old hypothesis revisited
inferredcites →https://doi.org/10.1016/s0969-2126(00)00502-5openalex-snapshot
Catalytic Center Assembly of HPPK as Revealed by the Crystal Structure of a Ternary Complex at 1.25 Å Resolution
inferredcites →https://doi.org/10.1016/s1093-3263(00)00036-xopenalex-snapshot
A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening
inferredcites →https://doi.org/10.1016/s1093-3263(02)00146-8openalex-snapshot
Identifying protein folding cores from the evolution of flexible regions during unfolding
inferredcites →https://doi.org/10.1016/s1093-3263(03)00124-4openalex-snapshot
Analysis and optimization of structure-based virtual screening protocols
inferredcites →https://doi.org/10.1016/s1367-5931(02)00341-1openalex-snapshot
Protein flexibility and drug design: how to hit a moving target
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/jm050755mopenalex-snapshot
Refining the Multiple Protein Structure Pharmacophore Method: Consistency across Three Independent HIV-1 Protease Models
inferredcites →https://doi.org/10.1021/jp903861aopenalex-snapshot
Hamiltonian Replica Exchange Method Study of Escherichia coli and Yersinia pestis HPPK
inferredcites →https://doi.org/10.1021/np049655uopenalex-snapshot
Expanding the ChemGPS Chemical Space with Natural Products
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
inferredcites →https://doi.org/10.1023/a:1023866311551openalex-snapshot
Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening
inferredcites →https://doi.org/10.1038/nature04105openalex-snapshot
Intrinsic dynamics of an enzyme underlies catalysis
inferredcites →https://doi.org/10.1038/nchembio.232openalex-snapshot
The role of dynamic conformational ensembles in biomolecular recognition
inferredcites →https://doi.org/10.1038/nrmicro727openalex-snapshot
Where will new antibiotics come from?
inferredcites →https://doi.org/10.1038/nsb0197-10openalex-snapshot
From Levinthal to pathways to funnels
inferredcites →https://doi.org/10.1056/nejm199709043371004openalex-snapshot
Multidrug Resistance inYersinia pestisMediated by a Transferable Plasmid
inferredcites →https://doi.org/10.1073/pnas.062492699openalex-snapshot
Protein unfolding: Rigidity lost
inferredcites →https://doi.org/10.1073/pnas.65.3.645openalex-snapshot
Nuclear Magnetic Resonance Studies of the Structure and Binding Sites of Enzymes, XII. A Conformational Equilibrium in Staphylococcal Nuclease Involving a Histidine Residue
inferredcites →https://doi.org/10.1073/pnas.86.7.2195openalex-snapshot
Proline isomerism leads to multiple folded conformations of calbindin D9k: direct evidence from two-dimensional 1H NMR spectroscopy.
inferredcites →https://doi.org/10.1074/jbc.273.13.7448openalex-snapshot
Evidence for at Least Two Native Forms of Rabbit Muscle Adenylate Kinase in Equilibrium in Aqueous Solution
inferredcites →https://doi.org/10.1093/nar/gkh368openalex-snapshot
ElNemo: a normal mode web server for protein movement analysis and the generation of templates for molecular replacement
inferredcites →https://doi.org/10.1093/protein/12.4.271openalex-snapshot
An analysis of conformational changes on protein–protein association: implications for predictive docking
inferredcites →https://doi.org/10.1093/protein/12.9.713openalex-snapshot
Folding funnels and binding mechanisms
inferredcites →https://doi.org/10.1107/s0021889892009944openalex-snapshot
PROCHECK: a program to check the stereochemical quality of protein structures
inferredcites →https://doi.org/10.1107/s0907444907047452openalex-snapshot
Structure and activity ofYersinia pestis6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase as a novel target for the development of antiplague therapeutics
inferredcites →https://doi.org/10.1110/ps.9.1.10openalex-snapshot
Folding and binding cascades: Dynamic landscapes and population shifts
inferredcites →https://doi.org/10.1128/cmr.10.1.35openalex-snapshot
Yersinia pestis--etiologic agent of plague
inferredcites →https://doi.org/10.1128/cmr.4.3.309openalex-snapshot
Factors promoting acute and chronic diseases caused by yersiniae
inferredcites →https://doi.org/10.1186/1758-2946-1-6openalex-snapshot
Combining docking with pharmacophore filtering for improved virtual screening
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