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Generalized modeling of enzyme–ligand interactions using proteochemometrics and local protein substructures

https://doi.org/10.1002/prot.21163
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Rough set‐based proteochemometrics modeling of G‐protein‐coupled receptor‐ligand interactions
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Development of KiBank, a database supporting structure-based drug design
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PLS modeling of chimeric MS04/MSH-peptide and MC1/MC3-receptor interactions reveals a novel method for the analysis of ligand–receptor interactions
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From genes to protein structure and function: novel applications of computational approaches in the genomic era
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Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions
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Identification and Characterization of Allophenylnorstatine-Based Inhibitors of Plasmepsin II, an Antimalarial Target
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QSAR and Proteo-chemometric Analysis of the Interaction of a Series of Organic Compounds with Melanocortin Receptor Subtypes
inferredcites →https://doi.org/10.1021/jm050090oopenalex-snapshot
Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols
inferredcites →https://doi.org/10.1038/nature04105openalex-snapshot
Intrinsic dynamics of an enzyme underlies catalysis
inferredcites →https://doi.org/10.1093/bioinformatics/15.3.243openalex-snapshot
Docking of hydrophobic ligands with interaction-based matching algorithms.
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The Binding Database: data management and interface design
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A novel approach to fold recognition using sequence-derived properties from sets of structurally similar local fragments of proteins
inferredcites →https://doi.org/10.1093/bioinformatics/btg243openalex-snapshot
Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes
inferredcites →https://doi.org/10.1093/bioinformatics/bth062openalex-snapshot
A novel approach to fold recognition using sequence-derived properties from sets of structurally similar local fragments of proteins
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Improved approach for proteochemometrics modeling: application to organic compound—amine G protein-coupled receptor interactions
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CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice
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The Protein Data Bank
inferredcites →https://doi.org/10.1093/nar/28.1.254openalex-snapshot
The ASTRAL compendium for protein structure and sequence analysis
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The ENZYME database in 2000
inferredcites →https://doi.org/10.1093/protein/15.4.305openalex-snapshot
Proteo-chemometrics analysis of MSH peptide binding to melanocortin receptors
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Proteochemometric Mapping of the Interaction of Organic Compounds with Melanocortin Receptor Subtypes
inferredcites →https://doi.org/10.1148/radiology.143.1.7063747openalex-snapshot
The meaning and use of the area under a receiver operating characteristic (ROC) curve.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Chemoinformatics Taking Biology into Account: Proteochemometrics
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Towards Proteome–Wide Interaction Models Using the Proteochemometrics Approach
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Proteochemometric Modeling of the Interaction Space of Carbonic Anhydrase and its Inhibitors: An Assessment of Structure‐based and Sequence‐based Descriptors
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Local descriptors of protein structure: A systematic analysis of the sequence‐structure relationship in proteins using short‐ and long‐range interactions
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Proteochemometric Modeling for Drug Repositioning
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Proteochemometric Recognition of Stable Kinase Inhibition Complexes Using Topological Autocorrelation and Support Vector Machines
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Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics
inferred← citeshttps://doi.org/10.1021/ci800200eopenalex-snapshot
Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space
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Use of Ligand Based Models for Protein Domains To Predict Novel Molecular Targets and Applications To Triage Affinity Chromatography Data
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Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
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Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
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Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
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A novel proteochemometrics model for predicting the inhibition of nine carbonic anhydrase isoforms based on supervised Laplacian score and k-nearest neighbour regression
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Proteochemometric Modeling of the Bioactivity Spectra of HIV-1 Protease Inhibitors by Introducing Protein-Ligand Interaction Fingerprint
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