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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints
inferred← citeshttps://doi.org/10.1021/ci800441copenalex-snapshot
Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors
inferred← citeshttps://doi.org/10.1021/ci900004aopenalex-snapshot
Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors
inferred← citeshttps://doi.org/10.1021/ci900074topenalex-snapshot
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
inferred← citeshttps://doi.org/10.1021/ci900095vopenalex-snapshot
Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases
inferred← citeshttps://doi.org/10.1021/ci900108dopenalex-snapshot
Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching
inferred← citeshttps://doi.org/10.1021/ci900159fopenalex-snapshot
Shannon Entropy-Based Fingerprint Similarity Search Strategy
inferred← citeshttps://doi.org/10.1021/ci900204yopenalex-snapshot
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci900382eopenalex-snapshot
Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening
inferred← citeshttps://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferred← citeshttps://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferred← citeshttps://doi.org/10.1021/jm050316nopenalex-snapshot
Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
inferred← citeshttps://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferred← citeshttps://doi.org/10.1021/jm300658nopenalex-snapshot
Virtual Screening Identifies Novel Sulfonamide Inhibitors of ecto -5′-Nucleotidase
inferred← citeshttps://doi.org/10.1021/jm800504qopenalex-snapshot
In SilicoFunctional Profiling of Small Molecules and Its Applications
inferred← citeshttps://doi.org/10.1021/jm901241eopenalex-snapshot
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
inferred← citeshttps://doi.org/10.1023/b:jcam.0000017375.61558.adopenalex-snapshot
Comparison of correlation vector methods for ligand-based similarity searching
inferred← citeshttps://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferred← citeshttps://doi.org/10.1038/nrg1317openalex-snapshot
Chemogenomics: an emerging strategy for rapid target and drug discovery
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Testing the predictive power of reverse screening to infer drug targets, with the help of machine learning
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In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
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Chemogenomic approaches to rational drug design
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Machine Learning in Drug Design
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781847558879-00120openalex-snapshot
Molecular Similarity Analysis in Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781849734912-00050openalex-snapshot
Chemoinformatic Approaches to Target Identification
inferred← citeshttps://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferred← citeshttps://doi.org/10.1039/c3mb70554dopenalex-snapshot
Drug repositioning by applying ‘expression profiles’ generated by integrating chemical structure similarity and gene semantic similarity
inferred← citeshttps://doi.org/10.1073/pnas.0404719101openalex-snapshot
Compound library development guided by protein structure similarity clustering and natural product structure
inferred← citeshttps://doi.org/10.1073/pnas.0705683104openalex-snapshot
Processing and classification of chemical data inspired by insect olfaction
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Combining Drug and Gene Similarity Measures for Drug-Target Elucidation
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Current status and future prospects of drug–target interaction prediction
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Similarity-based machine learning methods for predicting drug–target interactions: a brief review
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Web-based drug repurposing tools: a survey
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Artificial intelligence in drug combination therapy
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Review and comparative assessment of similarity-based methods for prediction of drug–protein interactions in the druggable human proteome
inferred← citeshttps://doi.org/10.1093/bib/bbz176openalex-snapshot
Biomedical data and computational models for drug repositioning: a comprehensive review
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Gaussian interaction profile kernels for predicting drug–target interaction
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HitPick: a web server for hit identification and target prediction of chemical screenings
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv214openalex-snapshot
Protein homology reveals new targets for bioactive small molecules
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HitPickV2: a web server to predict targets of chemical compounds
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Prediction of drug-target interactions using popular Collaborative Filtering methods
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Development of a database system for drug discovery by employing grid technology
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New strategy for Turbo Similarity Searching: Implementation and testing
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A Grid-based Information Integration System for Drug Discovery
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Hydroxycinnamic acid‐spermidine amides from Tetragonisca angustula honey as anti‐Neospora caninum: In vitro and in silico studies
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00555.xopenalex-snapshot
Methods for Computer‐aided Chemical Biology. Part 2: Evaluation of Compound Selectivity Using 2D Molecular Fingerprints
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00579.xopenalex-snapshot
A Similarity‐based Data‐fusion Approach to the Visual Characterization and Comparison of Compound Databases
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00602.xopenalex-snapshot
Bayesian Screening for Active Compounds in High‐dimensional Chemical Spaces Combining Property Descriptors and Molecular Fingerprints
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00664.xopenalex-snapshot
Random Reduction in Fingerprint Bit Density Improves Compound Recall in Search Calculations Using Complex Reference Molecules
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Methods for Computer‐Aided Chemical Biology. Part 3: Analysis of Structure–Selectivity Relationships through Single‐ or Dual‐Step Selectivity Searching and Bayesian Classification
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RelACCS‐FP: A Structural Minimalist Approach to Fingerprint Design
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Filtering and Counting of Extended Connectivity Fingerprint Features Maximizes Compound Recall and the Structural Diversity of Hits
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Three‐Dimensional Protein–Ligand Interaction Scaling of Two‐Dimensional Fingerprints
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