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Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space

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What this work says

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

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THE APPLICATION OF CLUSTER ANALYSIS IN STRATEGIC MANAGEMENT RESEARCH: AN ANALYSIS AND CRITIQUE

inferredcites →https://doi.org/10.1002/3527609164openalex-snapshot

Pharmacophores and Pharmacophore Searches

inferredcites →https://doi.org/10.1002/9783527613083openalex-snapshot

Virtual Screening for Bioactive Molecules

inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot

A Fast Flexible Docking Method using an Incremental Construction Algorithm

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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

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Managing bias in ROC curves

inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot

In silico target fishing: Predicting biological targets from chemical structure

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The design of combinatorial libraries using properties and 3D pharmacophore fingerprints

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Target-based drug discovery: is something wrong?

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Reactive compounds and in vitro false positives in HTS

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Active Learning with Support Vector Machines in the Drug Discovery Process

inferredcites →https://doi.org/10.1021/ci049732ropenalex-snapshot

Lead Hopping Using SVM and 3D Pharmacophore Fingerprints

inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients

inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot

Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

inferredcites →https://doi.org/10.1021/ci049885eopenalex-snapshot

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

inferredcites →https://doi.org/10.1021/ci050006dopenalex-snapshot

Virtual Screen for Ligands of Orphan G Protein-Coupled Receptors

inferredcites →https://doi.org/10.1021/ci050323kopenalex-snapshot

Hierarchical PLS Modeling for Predicting the Binding of a Comprehensive Set of Structurally Diverse Protein−Ligand Complexes

inferredcites →https://doi.org/10.1021/ci050367topenalex-snapshot

Collaborative Filtering on a Family of Biological Targets

inferredcites →https://doi.org/10.1021/ci060003gopenalex-snapshot

Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases

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Predicting Penetration Across the Blood-Brain Barrier from Simple Descriptors and Fragmentation Schemes

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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem

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/ci900004aopenalex-snapshot

Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors

inferredcites →https://doi.org/10.1021/ci900035zopenalex-snapshot

Mining Statistically Significant Molecular Substructures for Efficient Molecular Classification

inferredcites →https://doi.org/10.1021/ci9000376openalex-snapshot

Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods

inferredcites →https://doi.org/10.1021/ci900182qopenalex-snapshot

Multi-Assay-Based Structure−Activity Relationship Models: Improving Structure−Activity Relationship Models by Incorporating Activity Information from Related Targets

inferredcites →https://doi.org/10.1021/ci980159jopenalex-snapshot

Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design

inferredcites →https://doi.org/10.1021/jm0302795openalex-snapshot

Prediction of Biological Targets Using Probabilistic Neural Networks and Atom-Type Descriptors

inferredcites →https://doi.org/10.1021/jm030331xopenalex-snapshot

Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein−Ligand Binding Interactions

inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot

Benchmarking Sets for Molecular Docking

inferredcites →https://doi.org/10.1021/jm060902wopenalex-snapshot

Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors

inferredcites →https://doi.org/10.1038/nbt1273openalex-snapshot

Structure-based maximal affinity model predicts small-molecule druggability

inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot

Relating protein pharmacology by ligand chemistry

inferredcites →https://doi.org/10.1038/nbt1338openalex-snapshot

Drug—target network

inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot

Integration of virtual and high-throughput screening

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/10.1093/bioinformatics/bti1055openalex-snapshot

Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity

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Improved approach for proteochemometrics modeling: application to organic compound—amine G protein-coupled receptor interactions

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Prediction of drug–target interaction networks from the integration of chemical and genomic spaces

inferredcites →https://doi.org/10.1093/bioinformatics/btn409openalex-snapshot

Protein-ligand interaction prediction: an improved chemogenomics approach

inferredcites →https://doi.org/10.1093/bioinformatics/btq140openalex-snapshot

A CROC stronger than ROC: measuring, visualizing and optimizing early retrieval

inferredcites →https://doi.org/10.1107/s0567739476001873openalex-snapshot

A solution for the best rotation to relate two sets of vectors

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/10.1186/1471-2105-10-225openalex-snapshot

A statistical framework to evaluate virtual screening

inferredcites →https://doi.org/10.2174/0929867013372481openalex-snapshot

Pharmacophore Modeling and Three-dimensional Database Searching for Drug Design Using Catalyst

inferredcites →https://doi.org/10.2174/0929867043364036openalex-snapshot

Pharmacophore Modeling and Three Dimensional Database Searching for Drug Design Using Catalyst: Recent Advances

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In Silico hERG Modeling: Challenges and Progress

What points at this work

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

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Determination of Meta‐Parameters for Support Vector Machine Linear Combinations

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Intrinsically disordered proteins and proteins with intrinsically disordered regions in neurodegenerative diseases

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Perspectives on drug discovery strategies based on IDPs

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Chemoinformatics: A view of the field and current trends in method development

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Discovery of LRRK2 inhibitors using sequential in silico joint pharmacophore space (JPS) and ensemble docking

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Ligand-based cheminformatics and free energy-inspired molecular simulations for prioritizing and optimizing G-protein coupled receptor kinase-6 (GRK6) inhibitors in multiple myeloma treatment

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Modulating ALS-Related Amyloidogenic TDP-43307–319 Oligomeric Aggregates with Computationally Derived Therapeutic Molecules

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00757openalex-snapshot

Conservation and Relevance of Pharmacophore Point Types

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RISC: Rapid Inverted-Index Based Search of Chemical Fingerprints

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Computationally Designed Molecules Modulate ALS-Related Amyloidogenic TDP-43307–319 Aggregation

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Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives

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Indexing and mining topological patterns for drug discovery

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Answering top-k queries over a mixture of attractive and repulsive dimensions

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3D-Pharma, A Ligand-based Virtual Screening toolusing 3D Pharmacophore Fingerprints

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Identification of 3-((1-(Benzyl(2-hydroxy-2-phenylethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrazine-2-carboxylic Acid as a Potential Inhibitor of Non-Nucleosidase Reverse Transcriptase Inhibitors through InSilico Ligand- and Structure-Based Approaches

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