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Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
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What do we know and when do we know it?
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Community benchmarks for virtual screening
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Evidence for a Novel Binding Site Conformer of Aldose Reductase in Ligand-Bound State
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The Use of Consensus Scoring in Ligand-Based Virtual Screening
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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
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Alternative Global Goodness Metrics and Sensitivity Analysis: Heuristics to Check the Robustness of Conclusions from Studies Comparing Virtual Screening Methods
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FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
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Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
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Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
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ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
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Critical Comparison of Virtual Screening Methods against the MUV Data Set
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Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
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Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment
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Chemical Fragment Generation and Clustering Software
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Benchmarking Sets for Molecular Docking
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A statistical framework to evaluate virtual screening
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E-pharmacophore-based virtual screening to identify GSK-3β inhibitors
inferred← citeshttps://doi.org/10.3109/10799893.2016.1141955openalex-snapshot
Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations
inferred← citeshttps://doi.org/10.3389/fchem.2018.00315openalex-snapshot
Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3389/fchem.2021.700802openalex-snapshot
Non-Extensive Fragmentation of Natural Products and Pharmacophore-Based Virtual Screening as a Practical Approach to Identify Novel Promising Chemical Scaffolds
inferred← citeshttps://doi.org/10.3389/fnins.2016.00265openalex-snapshot
Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies
inferred← citeshttps://doi.org/10.3389/fphar.2020.00069openalex-snapshot
Predicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of Sufficiently Large and Unbiased Datasets
inferred← citeshttps://doi.org/10.3390/ijms22031392openalex-snapshot
SSnet: A Deep Learning Approach for Protein-Ligand Interaction Prediction
inferred← citeshttps://doi.org/10.3390/ijms23147747openalex-snapshot
Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches
inferred← citeshttps://doi.org/10.3390/ijms232214364openalex-snapshot
A Hybrid Docking and Machine Learning Approach to Enhance the Performance of Virtual Screening Carried out on Protein–Protein Interfaces
inferred← citeshttps://doi.org/10.3390/ijms26062680openalex-snapshot
Enhancing HCV NS3 Inhibitor Classification with Optimized Molecular Fingerprints Using Random Forest
inferred← citeshttps://doi.org/10.3390/molecules200712841openalex-snapshot
Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery
inferred← citeshttps://doi.org/10.3390/molecules21111554openalex-snapshot
Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors
inferred← citeshttps://doi.org/10.3390/molecules26175124openalex-snapshot
Recent Advances in In Silico Target Fishing
inferred← citeshttps://doi.org/10.3390/molecules26185593openalex-snapshot
Rapid Identification of Potential Drug Candidates from Multi-Million Compounds’ Repositories. Combination of 2D Similarity Search with 3D Ligand/Structure Based Methods and In Vitro Screening
inferred← citeshttps://doi.org/10.3390/ph17080992openalex-snapshot
Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)
inferred← citeshttps://doi.org/10.48550/arxiv.1908.11267openalex-snapshot
SENSAAS (SENsitive Surface As A Shape): utilizing open-source algorithms for 3D point cloud alignment of molecules
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