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Cross-Target View to Feature Selection: Identification of Molecular Interaction Features in Ligand−Target Space

https://doi.org/10.1021/ci1001394
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Handbook of Molecular Descriptors
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Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and Regression
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Prediction of Human Cytochrome P450 Inhibition Using Support Vector Machines
inferredcites →https://doi.org/10.1007/11564089_7openalex-snapshot
Measuring Statistical Dependence with Hilbert-Schmidt Norms
inferredcites →https://doi.org/10.1016/j.cbpa.2008.01.044openalex-snapshot
Computational analysis of ligand relationships within target families
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Designing better drugs: predicting cytochrome P450 metabolism
inferredcites →https://doi.org/10.1016/s1741-8364(04)02408-4openalex-snapshot
Annotating and mining the ligand-target chemogenomics knowledge space
inferredcites →https://doi.org/10.1021/bi027019uopenalex-snapshot
A Major Role for a Set of Non-Active Site Mutations in the Development of HIV-1 Protease Drug Resistance
inferredcites →https://doi.org/10.1021/ci0342472openalex-snapshot
The Problem of Overfitting
inferredcites →https://doi.org/10.1021/ci0342876openalex-snapshot
SVM-Based Feature Selection for Characterization of Focused Compound Collections
inferredcites →https://doi.org/10.1021/ci049869hopenalex-snapshot
Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents
inferredcites →https://doi.org/10.1021/ci050006dopenalex-snapshot
Virtual Screen for Ligands of Orphan G Protein-Coupled Receptors
inferredcites →https://doi.org/10.1021/ci050367topenalex-snapshot
Collaborative Filtering on a Family of Biological Targets
inferredcites →https://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
inferredcites →https://doi.org/10.1021/ci8000953openalex-snapshot
Generalized Proteochemometric Model of Multiple Cytochrome P450 Enzymes and Their Inhibitors
inferredcites →https://doi.org/10.1021/ci800200eopenalex-snapshot
Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space
inferredcites →https://doi.org/10.1021/ci800447gopenalex-snapshot
Development and Validation of a Novel Protein−Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands
inferredcites →https://doi.org/10.1021/ci800453kopenalex-snapshot
Proteochemometric Modeling of Drug Resistance over the Mutational Space for Multiple HIV Protease Variants and Multiple Protease Inhibitors
inferredcites →https://doi.org/10.1021/ci9002624openalex-snapshot
Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects
inferredcites →https://doi.org/10.1021/jm048959aopenalex-snapshot
A Rapid Computational Filter for Cytochrome P450 1A2 Inhibition Potential of Compound Libraries
inferredcites →https://doi.org/10.1021/jm0502900openalex-snapshot
Are Target-Family-Privileged Substructures Truly Privileged?
inferredcites →https://doi.org/10.1021/jm060333sopenalex-snapshot
In Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weightedk-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus Noninhibitors
inferredcites →https://doi.org/10.1021/jm9700575openalex-snapshot
New Chemical Descriptors Relevant for the Design of Biologically Active Peptides. A Multivariate Characterization of 87 Amino Acids
inferredcites →https://doi.org/10.1023/a:1011085411050openalex-snapshot
Development of a Generalized, Quantitative Physicochemical Model of CYP3A4 Inhibition for Use in Early Drug Discovery
inferredcites →https://doi.org/10.1023/a:1012487302797openalex-snapshot
Gene Selection for Cancer Classification using Support Vector Machines
inferredcites →https://doi.org/10.1038/sj.bjp.0707307openalex-snapshot
Chemogenomic approaches to rational drug design
inferredcites →https://doi.org/10.1038/sj.bjp.0707308openalex-snapshot
Chemogenomic approaches to drug discovery: similar receptors bind similar ligands
inferredcites →https://doi.org/10.1080/00401706.1999.10485951openalex-snapshot
Statistical Learning Theory
inferredcites →https://doi.org/10.1080/01621459.1991.10475035openalex-snapshot
Sliced Inverse Regression for Dimension Reduction
inferredcites →https://doi.org/10.1086/431601openalex-snapshot
HIV‐1 Protease and Reverse‐Transcriptase Mutations: Correlations with Antiretroviral Therapy in Subtype B Isolates and Implications for Drug‐Resistance Surveillance
inferredcites →https://doi.org/10.1093/bioinformatics/btg431openalex-snapshot
Mismatch string kernels for discriminative protein classification
inferredcites →https://doi.org/10.1093/bioinformatics/btm216openalex-snapshot
Gene selection via the BAHSIC family of algorithms
inferredcites →https://doi.org/10.1093/bioinformatics/btm266openalex-snapshot
Statistical prediction of protein–chemical interactions based on chemical structure and mass spectrometry data
inferredcites →https://doi.org/10.1093/bioinformatics/btm580openalex-snapshot
Genome scale enzyme–metabolite and drug–target interaction predictions using the signature molecular descriptor
inferredcites →https://doi.org/10.1093/bioinformatics/btn409openalex-snapshot
Protein-ligand interaction prediction: an improved chemogenomics approach
inferredcites →https://doi.org/10.1093/nar/gkl305openalex-snapshot
PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence
inferredcites →https://doi.org/10.1109/tkde.2008.232openalex-snapshot
Nonlinear Dimension Reduction with Kernel Sliced Inverse Regression
inferredcites →https://doi.org/10.1186/1471-2105-9-181openalex-snapshot
Proteochemometric modeling of HIV protease susceptibility
inferredcites →https://doi.org/10.1198/jasa.2003.s269openalex-snapshot
Learning With Kernels: Support Vector Machines, Regularization, Optimization, and Beyond
inferredcites →https://doi.org/10.1214/08-aos637openalex-snapshot
Kernel dimension reduction in regression
inferredcites →https://doi.org/10.21236/ada446572openalex-snapshot
Dimensionality Reduction for Supervised Learning With Reproducing Kernel Hilbert Spaces

What points at this work

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

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Virtual Screening
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CompoundProtein Interaction Prediction Within Chemogenomics: Theoretical Concepts, Practical Usage, and Future Directions
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Predicting targets of compounds against neurological diseases using cheminformatic methodology
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Chemoinformatics: A view of the field and current trends in method development
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Interaction prediction in structure-based virtual screening using deep learning
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Steroids-specific target library for steroids target prediction
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GES Polypharmacology Fingerprints: A Novel Approach for Drug Repositioning
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Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening
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Repertoires of G protein-coupled receptors for Ciona -specific neuropeptides
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(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies
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Chemogenomic approach to comprehensive predictions of ligand-target interactions: A comparative study
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Predicting the protein targets for athletic performance-enhancing substances
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Identifying and characterizing promiscuous targets: Implications for virtual screening
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Using quantitative systems pharmacology for novel drug discovery
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Recent Trends and Future Prospects in Computational GPCR Drug Discovery: From Virtual Screening to Polypharmacology
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Predicting Drug Promiscuity Using Spherical Harmonic Surface Shape-Based Similarity Comparisons
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On protocols and measures for the validation of supervised methods for the inference of biological networks
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Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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