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Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings
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Advances and Challenges in Computational Target Prediction
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RISC: Rapid Inverted-Index Based Search of Chemical Fingerprints
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Development of New Methods Needs Proper Evaluation—Benchmarking Sets for Machine Learning Experiments for Class A GPCRs
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Fragment-Based Computational Method for Designing GPCR Ligands
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LigMate: A Multifeature Integration Algorithm for Ligand-Similarity-Based Virtual Screening
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Polypharmacologicalin SilicoBioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat
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Discovery of Sphingosine-1-Phosphate Receptor Modulators as Potential CHI3L1 Inhibitors by Ligand-Based Virtual Screening and Molecular Dynamics Simulations
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Stereo-Aware Extension of HOSE Codes
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Exploring Chemical Biosynthetic Design Space with Transform-MinER
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Targeting Multifunctional Proteins by Virtual Screening: Structurally Diverse Cytohesin Inhibitors with Differentiated Biological Functions
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Discovery of Selective Ligands for Telomeric RNA G-quadruplexes (TERRA) through 19F-NMR Based Fragment Screening
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A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
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Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport
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When is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values
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Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
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Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics
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Hashing Algorithms and Data Structures for Rapid Searches of Fingerprint Vectors
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Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density
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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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Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and Its Application on Modeling Ligand Functionality for 5HT-Subtype GPCR Families
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Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3
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Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore Space
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SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening
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Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching
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AsteriX: A Web Server To Automatically Extract Ligand Coordinates from Figures in PDF Articles
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Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor
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LiCABEDS II. Modeling of Ligand Selectivity for G-Protein-Coupled Cannabinoid Receptors
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Identification of Compounds with Potential Antibacterial Activity against Mycobacterium through Structure-Based Drug Screening
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SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
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From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein–Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia
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Exploring the Biologically Relevant Chemical Space for Drug Discovery
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Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing
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How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
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Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design
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Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17
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Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data
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Reaction Site Mapping of Xenobiotic Biotransformations
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Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
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Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and Retrieval
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Speeding Up Chemical Database Searches Using a Proximity Filter Based on the Logical Exclusive OR
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Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening
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How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
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Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
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Compressed Binary Bit Trees: A New Data Structure For Accelerating Database Searching
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Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data
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Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis
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Extraction and Analysis of Chemical Modification Patterns in Drug Development
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Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner
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Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors
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Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis
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Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis
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Do Biologically Relevant Compounds Have More Chance To Be Drugs?
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Design and Evaluation of Bonded Atom Pair Descriptors
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Receptor–Ligand Interaction-Based Virtual Screening for Novel Eg5/Kinesin Spindle Protein Inhibitors
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Biophysical Fragment Screening of the β 1 -Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design
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QSAR Modeling: Where Have You Been? Where Are You Going To?
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“Virtual Fragment Linking”: An Approach To Identify Potent Binders from Low Affinity Fragment Hits
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Pharmacophore-Based Similarity Scoring for DOCK
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Integrating high-content screening and ligand-target prediction to identify mechanism of action
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
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Molecular Similarity Analysis in Virtual Screening
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Chemoinformatic Approaches to Target Identification
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Diversity-oriented synthesis; a challenge for synthetic chemistsElectronic supplementary information (ESI) available: Excel file of all the FDA new molecular entities between the years 1998 and July 2003, and new drug approvals between the years 1990 and 2002. See…
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Molecular similarity: a key technique in molecular informatics
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Predicting the multi-modal binding propensity of small molecules: towards an understanding of drug promiscuity
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Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
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Experimental validation of in silico target predictions on synergistic protein targets
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Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data
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Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
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