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Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/bf00123998openalex-snapshot
Enhancing the diversity of a corporate database using chemical database clustering and analysis
inferredcites →https://doi.org/10.1021/ci00007a012openalex-snapshot
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
inferredcites →https://doi.org/10.1021/ci00007a013openalex-snapshot
Computer-aided molecular formula determination from mass, proton and carbon-13 NMR spectra
inferredcites →https://doi.org/10.1021/ci00052a003openalex-snapshot
The NCI Drug Information System. 2. DIS pre-registry
inferredcites →https://doi.org/10.1021/ci00052a004openalex-snapshot
The NCI Drug Information System. 3. The DIS chemistry module
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The NCI Drug Information System. 4. Inventory and shipping modules
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The NCI Drug Information System. 6. System maintenance
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Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
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Review of ring perception algorithms for chemical graphs
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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci950168hopenalex-snapshot
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
inferredcites →https://doi.org/10.1021/ci960151eopenalex-snapshot
Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci970056lopenalex-snapshot
Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds
inferredcites →https://doi.org/10.1021/ci990266topenalex-snapshot
Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm9706776openalex-snapshot
A Scoring Scheme for Discriminating between Drugs and Nondrugs
inferredcites →https://doi.org/10.1023/a:1007937308615openalex-snapshot
Database diversity assessment: New ideas, concepts, and tools
inferredcites →https://doi.org/10.1051/analusis:1998182openalex-snapshot
Comparison of chemical databases: Analysis of molecular diversity with Self Organising Maps (SOM)
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Information Systems and Databases
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Virtual Ligand Screening Using PL-PatchSurfer2, a Molecular Surface-Based Protein–Ligand Docking Method
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How to Benchmark Methods for Structure-Based Virtual Screening of Large Compound Libraries
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Support Vector Machine Prediction of Drug Solubility on GPUs
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Chemical databases evaluated by order theoretical tools
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SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces
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3-D clustering: a tool for high throughput docking
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Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers
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Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins
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Prediction of drug solubility on parallel computing architecture by support vector machines
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Pharmacophore Modeling: 1 – Methods
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Pharmacophore Modeling: 1 – Methods
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Resources for Docking-Based Virtual Screening
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Computational approaches for identifying potential inhibitors on targeting protein interactions in drug discovery
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Essential database resources for modern drug discovery
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Estimating the degree of similarity overlap for structural data in spectral databases
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A combinatorial approach of structure-based virtual screening and molecular dynamics simulation towards the discovery of a highly selective inhibitor for VP9 coat protein of Banna virus
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A review of high throughput technology for the screening of natural products
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In silico screening of drug databases for TSE inhibitors
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Structure-based discovery of human l-xylulose reductase inhibitors from database screening and molecular docking
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Mining the NCI antiviral compounds for HIV-1 integrase inhibitors
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Identification of non-lipid LPA3 antagonists by virtual screening
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Pyrazole[3,4-e][1,4]thiazepin-7-one derivatives as a novel class of Farnesoid X Receptor (FXR) agonists
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Antiprion compounds that reduce PrPSc levels in dividing and stationary-phase cells
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p16INK4a Peptide mimetics identified via virtual screening
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Quo vadis G protein-coupled receptor ligands? A tool for analysis of the emergence of new groups of compounds over time
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Deciphering potential inhibitors targeting THI4 of Fusarium solani sp. to combat fungal keratitis: An integrative computational approach
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Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling
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Scaffold hopping approach on the route to selective tankyrase inhibitors
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Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
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Structure-based discovery of novel cruzain inhibitors with distinct trypanocidal activity profiles
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Identification of selective 5-LOX and FLAP inhibitors as novel anti-inflammatory agents by ligand-based virtual screening
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Breakthroughs in AI and multi-omics for cancer drug discovery: A review
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Inhibitors of Escherichia coli serine acetyltransferase block proliferation of Entamoeba histolytica trophozoites
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Design of fructose-2,6-bisphosphatase inhibitors: A novel virtual screening approach
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The utility of geometrical and chemical restraint information extracted from predicted ligand-binding sites in protein structure refinement
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Deciphering ophthalmic adaptive inhibitors targeting RON4 of Toxoplasma gondii: An integrative in silico approach
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3D-QSAR and molecular fragment replacement study on diaminopyrimidine and pyrrolotriazine ALK inhibitors
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Overlap between Traditional Periodical Indexes and Newer Mega Indexes
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The Basic Concepts of Molecular Modeling
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Novel technologies for virtual screening
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In silico analysis and identification of novel inhibitor for new H1N1 swine influenza virus
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Basic Principles and Practices of Computer-Aided Drug Design
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From Solution to Thin Film: Molecular Assembly of π-Conjugated Systems and Impact on (Opto)electronic Properties
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Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 Mpro Inhibitors from Large Chemical Libraries
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Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex
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Development and Testing of Druglike Screening Libraries
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Fragment-Based Computational Method for Designing GPCR Ligands
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Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model
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Discovery of Benzopyridone-Based Transient Receptor Potential Vanilloid 1 Agonists and Antagonists and the Structural Elucidation of Their Activity Shift
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Rational Methods for the Selection of Diverse Screening Compounds
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Enhanced CACTVS Browser of the Open NCI Database
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PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser
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Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis
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Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database
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2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database
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Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds
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Comparison of 2 D Similarity and 3 D Superposition. Application to Searching a Conformational Drug Database
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Evaluating Chemical Structure Similarity as an Indicator of Cellular Growth Inhibition
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Assessing the Scaffold Diversity of Screening Libraries
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Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing
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Explicit Diversity Index (EDI): A Novel Measure for Assessing the Diversity of Compound Databases
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GFscore: A General Nonlinear Consensus Scoring Function for High-Throughput Docking
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Virtual Decoy Sets for Molecular Docking Benchmarks
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Library Enhancement through the Wisdom of Crowds
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ZINC: A Free Tool to Discover Chemistry for Biology
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Broad Coverage of Commercially Available Lead-like Screening Space with Fewer than 350,000 Compounds
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Nonlinear Scoring Functions for Similarity-Based Ligand Docking and Binding Affinity Prediction
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ZINClick: A Database of 16 Million Novel, Patentable, and Readily Synthesizable 1,4-Disubstituted Triazoles
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A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
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The Importance of Local Chemical Structure for Chemical Metabolism by Human Uridine 5‘-Diphosphate−Glucuronosyltransferase
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Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates
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Toward High Throughput 3D Virtual Screening Using Spherical Harmonic Surface Representations
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Chemical Substructure Search in SQL
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Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
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Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity
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Discovery of Small-Molecule Inhibitors of Bcl-2 through Structure-Based Computer Screening
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Structure-Based Discovery of Nonpeptidic Small Organic Compounds To Block the T Cell Response to Myelin Basic Protein
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Docking and Database Screening Reveal New Classes ofPlasmodiumfalciparumDihydrofolate Reductase Inhibitors
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Virtual Screening of Human 5-Aminoimidazole-4-carboxamide Ribonucleotide Transformylase against the NCI Diversity Set by Use of AutoDock to Identify Novel Nonfolate Inhibitors
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Synthesis, Biological Evaluation, and Three-Dimensional Quantitative Structure−Activity Relationship Study of Small-Molecule Positive Modulators of Adrenomedullin
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Assessment of in Vitro and in Vivo Activities in the National Cancer Institute's Anticancer Screen with Respect to Chemical Structure, Target Specificity, and Mechanism of Action
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Discovery of a Nanomolar Inhibitor of the Human Murine Double Minute 2 (MDM2)−p53 Interaction through an Integrated, Virtual Database Screening Strategy
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Benchmarking Sets for Molecular Docking
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Discovery of Pteridin-7(8H)-one-Based Irreversible Inhibitors Targeting the Epidermal Growth Factor Receptor (EGFR) Kinase T790M/L858R Mutant
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From in Silico Discovery to Intracellular Activity: Targeting JNK–Protein Interactions with Small Molecules
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An overview of the diversity represented in commercially-available databases
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An overview of the diversity represented in commercially-available databases
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Chemical database techniques in drug discovery
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Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors
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Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach
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Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database
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Scaffold diversity of natural products: inspiration for combinatorial library design
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CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes
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Structural enrichment of HTS compounds from available commercial libraries
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Pharmacophore-based screening of diamidine small molecule inhibitors for protein arginine methyltransferases
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Recent advances in the self-referencing embedded strings (SELFIES) library
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Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
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Exhaustive molecular string enumeration for data augmentation and structure exploration
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Resolution limit of data-driven coarse-grained models spanning chemical space
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Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei
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Ofloxacin-like Antibiotics Inhibit Pneumococcal Cell Wall-degrading Virulence Factors
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In silico insights on tankyrase protein: A potential target for colorectal cancer
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Prediction of Biological Activity Spectra via The Internet
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Modelling of potentially promising SARS protease inhibitors
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The Tropical Biominer Project: Mining Old Sources for New Drugs
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Ligand-Info, searching for similar small compounds using index profiles
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SuperDrug: a conformational drug database
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Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates
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ChemDB: a public database of small molecules and related chemoinformatics resources
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ChemDB update—full-text search and virtual chemical space
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Overlap and diversity in antimicrobial peptide databases: compiling a non-redundant set of sequences
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Vitamin B12 ameliorates the phenotype of a mouse model of DiGeorge syndrome
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Superimpose: a 3D structural superposition server
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SuperPred: drug classification and target prediction
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wwLigCSRre: a 3D ligand-based server for hit identification and optimization
inferred← citeshttps://doi.org/10.1093/nar/gkq957openalex-snapshot
VnD: a structure-centric database of disease-related SNPs and drugs
inferred← citeshttps://doi.org/10.1093/nar/gkr320openalex-snapshot
ChemMine tools: an online service for analyzing and clustering small molecules
inferred← citeshttps://doi.org/10.1101/2023.10.03.560722openalex-snapshot
Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors
inferred← citeshttps://doi.org/10.1104/pp.105.062687openalex-snapshot
ChemMine. A Compound Mining Database for Chemical Genomics
inferred← citeshttps://doi.org/10.1109/apscc.2007.1openalex-snapshot
Third Parth Subsidy is Not Effective towards Improving the Trading Efficiency for Most E-Business Markets
inferred← citeshttps://doi.org/10.1109/apscc.2007.79openalex-snapshot
A Complex Virtual Screening Computing Platform Based on SOA
inferred← citeshttps://doi.org/10.1109/cec.2005.1554700openalex-snapshot
Using Data Mining to Improve Mutation in a Tool for Molecular Evolution
inferred← citeshttps://doi.org/10.1109/comsnets53615.2022.9668586openalex-snapshot
DeepDrug: Applying AI for the Advancement of Drug Discovery
inferred← citeshttps://doi.org/10.1109/icinc58035.2022.00031openalex-snapshot
Drug-target affinity prediction method based on consistent expression of heterogeneous data
inferred← citeshttps://doi.org/10.1111/bph.15463openalex-snapshot
Identification and characterization of novel candidate compounds targeting 6‐ and 7‐transmembrane μ‐opioid receptor isoforms
inferred← citeshttps://doi.org/10.1111/cbdd.12109openalex-snapshot
Sulfated Small Molecules Targeting EBV in B urkitt Lymphoma: From In Silico Screening to the Evidence of In Vitro Effect on Viral Episomal DNA
inferred← citeshttps://doi.org/10.1111/cbdd.12189openalex-snapshot
Design and Synthesis of Imidazolidine‐2,4‐Dione Derivatives as Selective Inhibitors by Targeting Protein Tyrosine Phosphatase‐1 B Over T ‐Cell Protein Tyrosine Phosphatase
inferred← citeshttps://doi.org/10.1111/cbdd.13110openalex-snapshot
Ensemble docking to difficult targets in early‐stage drug discovery: Methodology and application to fibroblast growth factor 23
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00475.xopenalex-snapshot
In Silico Prediction of SARS Protease Inhibitors by Virtual High Throughput Screening
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00608.xopenalex-snapshot
Selective Mapping of Chemical Space for Pseudomonas aeruginosa Deacetylase LpxC Inhibitory Potential
inferred← citeshttps://doi.org/10.1128/aac.00141-09openalex-snapshot
Identification and Biochemical Characterization of Small-Molecule Inhibitors ofClostridium botulinumNeurotoxin Serotype A
inferred← citeshttps://doi.org/10.1145/2020408.2020501openalex-snapshot
Mining frequent closed graphs on evolving data streams
inferred← citeshttps://doi.org/10.1146/annurev.pharmtox.48.113006.094723openalex-snapshot
Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction to Reactivate p53 Function: A Novel Approach for Cancer Therapy
inferred← citeshttps://doi.org/10.1177/1087057105281268openalex-snapshot
McMaster University Data-Mining and Docking Competition: Computational Models on the Catwalk
inferred← citeshttps://doi.org/10.1177/1087057111399191openalex-snapshot
A Cell-Based High-Throughput Assay for the Screening of Small-Molecule Inhibitors of p53–MDM2 Interaction
inferred← citeshttps://doi.org/10.1177/2472555216689283openalex-snapshot
Identification by High-Throughput Screening of Pseudomonas Acyl–Coenzyme A Synthetase Inhibitors
inferred← citeshttps://doi.org/10.1186/1471-2105-13-s17-s5openalex-snapshot
Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors
inferred← citeshttps://doi.org/10.1186/1471-2105-7-234openalex-snapshot
Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm
inferred← citeshttps://doi.org/10.1186/1471-2164-15-s7-s3openalex-snapshot
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis
inferred← citeshttps://doi.org/10.1186/1758-2946-1-12openalex-snapshot
Small Molecule Subgraph Detector (SMSD) toolkit
inferred← citeshttps://doi.org/10.1186/s12859-018-2109-2openalex-snapshot
Comparative assessment of strategies to identify similar ligand-binding pockets in proteins
inferred← citeshttps://doi.org/10.1186/s13015-019-0138-7openalex-snapshot
Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach
inferred← citeshttps://doi.org/10.1186/s13321-016-0126-6openalex-snapshot
A graph-based approach to construct target-focused libraries for virtual screening
inferred← citeshttps://doi.org/10.1186/s40360-018-0282-6openalex-snapshot
eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates
inferred← citeshttps://doi.org/10.1201/9780849350351-15openalex-snapshot
PASS: Prediction of Biological Activity Spectra for Substances
inferred← citeshttps://doi.org/10.1201/9780849350351-6openalex-snapshot
Toxicological Information for Use in Predictive Modeling: Quality, Sources, and Databases
inferred← citeshttps://doi.org/10.1201/9780849350351.ch4openalex-snapshot
Toxicological Information for Use in Predictive Modeling
inferred← citeshttps://doi.org/10.1210/en.2003-1251openalex-snapshot
Identification of Vasoactive Nonpeptidic Positive and Negative Modulators of Adrenomedullin Using a Neutralizing Antibody-Based Screening Strategy
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1003829openalex-snapshot
eMatchSite: Sequence Order-Independent Structure Alignments of Ligand Binding Pockets in Protein Models
inferred← citeshttps://doi.org/10.1371/journal.pone.0010109openalex-snapshot
Binding-Site Assessment by Virtual Fragment Screening
inferred← citeshttps://doi.org/10.1371/journal.pone.0175410openalex-snapshot
The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening
inferred← citeshttps://doi.org/10.1371/journal.pone.0186401openalex-snapshot
An integrative in-silico approach for therapeutic target identification in the human pathogen Corynebacterium diphtheriae
inferred← citeshttps://doi.org/10.18452/15447openalex-snapshot
Molekulare Ähnlichkeiten und deren biologische Bedeutung
inferred← citeshttps://doi.org/10.2174/0115734099312707240702110653openalex-snapshot
Identification of Potent SFRP1 Inhibitors for Colorectal Cancer using a Comprehensive Computational Approach
inferred← citeshttps://doi.org/10.2174/0929867325666180508100436openalex-snapshot
Freely Accessible Chemical Database Resources of Compounds for In Silico Drug Discovery
inferred← citeshttps://doi.org/10.2174/1389557518666181026092029openalex-snapshot
2,4-Thiazolidinediones as PTP 1B Inhibitors: A Mini Review (2012-2018)
inferred← citeshttps://doi.org/10.2174/1568026619666190816101948openalex-snapshot
Virtual Screening Techniques in Drug Discovery: Review and Recent Applications
inferred← citeshttps://doi.org/10.2174/157340911796504288openalex-snapshot
Simplified Receptor Based Pharmacophore Approach to Retrieve Potent PTP-LAR Inhibitors Using Apoenzyme
inferred← citeshttps://doi.org/10.2174/9789815179033124070003openalex-snapshot
In Silico Tools to Leverage Rational Drug Design and Development in LMICs
inferred← citeshttps://doi.org/10.3389/fphar.2025.1531512openalex-snapshot
Pharmacophore-based virtual screening and in silico investigations of small molecule library for discovery of human hepatic ketohexokinase inhibitors for the treatment of fructose metabolic disorders
inferred← citeshttps://doi.org/10.3390/biom12081053openalex-snapshot
GraphSite: Ligand Binding Site Classification with Deep Graph Learning
inferred← citeshttps://doi.org/10.3390/biom12091202openalex-snapshot
Progress and Impact of Latin American Natural Product Databases
inferred← citeshttps://doi.org/10.3390/ijms140612661openalex-snapshot
Design, Synthesis, Biological Activity and Molecular Dynamics Studies of Specific Protein Tyrosine Phosphatase 1B Inhibitors over SHP-2
inferred← citeshttps://doi.org/10.3390/ijms17091508openalex-snapshot
Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators
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