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Molecular Insights on exquisitely Selective SrtA inhibitors towards active site loop forming open/close lid conformations in SrtA from Bacillus anthracis

https://doi.org/10.1101/710251
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Outgoing claims: the papers this work cites, builds on, or argues with.

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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
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Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study
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Sec-secretion and sortase-mediated anchoring of proteins in Gram-positive bacteria
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Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors
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Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model
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Superimposing the 27 crystal protein/inhibitor complexes of β-secretase to calculate the binding affinities by the linear interaction energy method
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QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4β2 and α3β4 nicotinic acetylcholine receptors (nAChRs)
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Applying linear interaction energy method for binding affinity calculations of podophyllotoxin analogues with tubulin using continuum solvent model and prediction of cytotoxic activity
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Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient
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Interpretable, Probability-Based Confidence Metric for Continuous Quantitative Structure–Activity Relationship Models
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3D QSAR Methods: Phase and Catalyst Compared
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External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
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Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites
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Combination of a Modified Scoring Function with Two-Dimensional Descriptors for Calculation of Binding Affinities of Bulky, Flexible Ligands to Proteins
inferredcites →https://doi.org/10.1039/c3cc44753gopenalex-snapshot
Anchoring foreign substances on live cell surfaces using Sortase A specific binding peptide
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Structural elucidation of SrtA enzyme in Enterococcus faecalis : an emphasis on screening of potential inhibitors against the biofilm formation
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Mechanistic insights of SrtA–LPXTG blockers targeting the transpeptidase mechanism in Streptococcus mutans
inferredcites →https://doi.org/10.1074/jbc.m115.670984openalex-snapshot
Structure of the Bacillus anthracis Sortase A Enzyme Bound to Its Sorting Signal
inferredcites →https://doi.org/10.1080/07391102.2013.818577openalex-snapshot
Validation of potential inhibitors for SrtA againstBacillus anthracisby combined approach of ligand-based and molecular dynamics simulation
inferredcites →https://doi.org/10.1093/bioinformatics/btt055openalex-snapshot
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
inferredcites →https://doi.org/10.1098/rstb.2011.0210openalex-snapshot
Protein secretion and surface display in Gram-positive bacteria
inferredcites →https://doi.org/10.1107/s0907444904011679openalex-snapshot
PRODRG: a tool for high-throughput crystallography of protein–ligand complexes
inferredcites →https://doi.org/10.1111/j.1365-2958.2005.04564.xopenalex-snapshot
The origin and evolution of human pathogens
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot
PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching
inferredcites →https://doi.org/10.1128/mmbr.70.1.192-221.2006openalex-snapshot
Sortases and the Art of Anchoring Proteins to the Envelopes of Gram-Positive Bacteria
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Anthrax: A disease of biowarfare and public health importance
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On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design
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