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Visualization of Molecular Fingerprints
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jps.20595openalex-snapshot
A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data
inferredcites →https://doi.org/10.1007/978-1-4020-6291-9openalex-snapshot
An Introduction To Chemoinformatics
inferredcites →https://doi.org/10.1007/978-3-540-45080-1_49openalex-snapshot
Nonlinear Multidimensional Data Projection and Visualisation
inferredcites →https://doi.org/10.1007/bf00337288openalex-snapshot
Self-organized formation of topologically correct feature maps
inferredcites →https://doi.org/10.1016/j.bmcl.2005.11.005openalex-snapshot
Discovery of a potent phenolic N1-benzylidene–pyridinecarboxamidrazone selective against Gram-positive bacteria
inferredcites →https://doi.org/10.1016/s0925-2312(98)00043-5openalex-snapshot
Developments of the generative topographic mapping
inferredcites →https://doi.org/10.1016/s1093-3263(00)00065-6openalex-snapshot
Visualizing substructural fingerprints
inferredcites →https://doi.org/10.1016/s1093-3263(02)00180-8openalex-snapshot
MolSpace: a computer desktop tool for visualization of massive molecular data
inferredcites →https://doi.org/10.1016/s1382-6689(00)00067-3openalex-snapshot
Preliminary in vitro toxicological evaluation of a series of 2-pyridylcarboxamidrazone candidate anti-tuberculosis compounds III
inferredcites →https://doi.org/10.1016/s1382-6689(03)00008-5openalex-snapshot
The use of computational QSAR analysis in the toxicological evaluation of a series of 2-pyridylcarboxamidrazone candidate anti-tuberculosis compounds
inferredcites →https://doi.org/10.1021/cc7001205openalex-snapshot
Strategies for the Use of Mixture-Based Synthetic Combinatorial Libraries: Scaffold Ranking, Direct Testing In Vivo, and Enhanced Deconvolution by Computational Methods
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci200003copenalex-snapshot
Novel Strategy for Three-Dimensional Fragment-Based Lead Discovery
inferredcites →https://doi.org/10.1021/ci800426uopenalex-snapshot
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
inferredcites →https://doi.org/10.1021/ci980109eopenalex-snapshot
Molecular Diversity and Representativity in Chemical Databases
inferredcites →https://doi.org/10.1021/jm020017nopenalex-snapshot
Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1023/a:1020444330011openalex-snapshot
Rate-Limited Steps of Human Oral Absorption and QSAR Studies
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1080/1120009x.1993.11739227openalex-snapshot
In- VitroAntimycobacterial Activity of New Synthetic Amidrazone Derivatives
inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.1093/nar/gkp986openalex-snapshot
The European Bioinformatics Institute's data resources
inferredcites →https://doi.org/10.1093/oso/9780198538493.001.0001openalex-snapshot
Neural Networks for Pattern Recognition
inferredcites →https://doi.org/10.1109/34.946989openalex-snapshot
A combined latent class and trait model for the analysis and visualization of discrete data
inferredcites →https://doi.org/10.1109/t-c.1969.222678openalex-snapshot
A Nonlinear Mapping for Data Structure Analysis
inferredcites →https://doi.org/10.1111/1467-9868.00196openalex-snapshot
Probabilistic Principal Component Analysis
inferredcites →https://doi.org/10.1111/j.1747-0285.2011.01100.xopenalex-snapshot
Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis‐Diazacyclic Libraries
inferredcites →https://doi.org/10.1126/science.1105511openalex-snapshot
NIH Molecular Libraries Initiative
inferredcites →https://doi.org/10.1145/1150402.1150481openalex-snapshot
Visual data mining using principled projection algorithms and information visualization techniques
inferredcites →https://doi.org/10.1162/089976698300017953openalex-snapshot
GTM: The Generative Topographic Mapping
inferredcites →https://doi.org/10.2174/157340908786786010openalex-snapshot
Visualization of the Chemical Space in Drug Discovery
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118618110.ch10openalex-snapshot
Chemoinformatic Characterization of the Chemical Space and Molecular Diversity of Compound Libraries
inferred← citeshttps://doi.org/10.1002/9783527806539.ch10openalex-snapshot
Chemoinformatics in Food Science
inferred← citeshttps://doi.org/10.1002/cem.2632openalex-snapshot
Generative topographic mapping of binding pocket of β2 receptor and three‐way partial least squares modeling of inhibitory activities
inferred← citeshttps://doi.org/10.1002/cjoc.201300390openalex-snapshot
Molecular Similarity: Methods and Performance
inferred← citeshttps://doi.org/10.1002/cmdc.201400027openalex-snapshot
Nonlinear Dimensionality Reduction for Visualizing Toxicity Data: Distance‐Based Versus Topology‐Based Approaches
inferred← citeshttps://doi.org/10.1002/cphc.202000518openalex-snapshot
Chemistry in Times of Artificial Intelligence
inferred← citeshttps://doi.org/10.1002/ddr.21034openalex-snapshot
Interrogating Novel Areas of Chemical Space for Drug Discovery using Chemoinformatics
inferred← citeshttps://doi.org/10.1002/minf.201100163openalex-snapshot
Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure‐Activity Modeling and Dataset Comparison
inferred← citeshttps://doi.org/10.1002/minf.201300041openalex-snapshot
Progress in the Visualization and Mining of Chemical and Target Spaces
inferred← citeshttps://doi.org/10.1002/minf.201300137openalex-snapshot
Prediction of ProteinProtein Interaction Pocket Using L‐Shaped PLS Approach and Its Visualizations by Generative Topographic Mapping
inferred← citeshttps://doi.org/10.1002/wcms.1152openalex-snapshot
Chemoinformatics applications of cluster analysis
inferred← citeshttps://doi.org/10.1007/s10699-024-09962-zopenalex-snapshot
Model Organism Databases and Algorithms: A Computing Mechanism for Cross-species Research
inferred← citeshttps://doi.org/10.1007/s10822-014-9719-1openalex-snapshot
Impact of distance-based metric learning on classification and visualization model performance and structure–activity landscapes
inferred← citeshttps://doi.org/10.1007/s10822-017-0033-6openalex-snapshot
Predictive cartography of metal binders using generative topographic mapping
inferred← citeshttps://doi.org/10.1007/s11030-017-9781-4openalex-snapshot
Cheminformatic characterization of natural products from Panama
inferred← citeshttps://doi.org/10.1007/s12539-024-00670-7openalex-snapshot
Discovery of Active Ingredient of Yinchenhao Decoction Targeting TLR4 for Hepatic Inflammatory Diseases Based on Deep Learning Approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-800874-4.00021-0openalex-snapshot
Discovery and Development of Lead Compounds from Natural Sources Using Computational Approaches
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2014.06.001openalex-snapshot
The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein–Ligand and Protein–Protein Interactions Landscapes for Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.11.051openalex-snapshot
Bioactivity landscape modeling: Chemoinformatic characterization of structure–activity relationships of compounds tested across multiple targets
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.02.034openalex-snapshot
Chemotography for multi-target SAR analysis in the context of biological pathways
inferred← citeshttps://doi.org/10.1016/j.ces.2025.122650openalex-snapshot
Predicting molecular properties using adjacency matrix powers and atomic number sequences
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2016.12.009openalex-snapshot
On Generative Topographic Mapping and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.04.001openalex-snapshot
Expanding the medicinally relevant chemical space with compound libraries
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.05.010openalex-snapshot
Machine learning in chemoinformatics and drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2025.104392openalex-snapshot
Chemical space visual navigation in the era of deep learning and Big Data
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.01.048openalex-snapshot
Optimizing TRPM4 inhibitors in the MHFP6 chemical space
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.146175openalex-snapshot
Evaluating the polypharmacological potential of cosmetic preservative Imidurea against Lung Cancer-associated EGFR, CDK2, STAT3, BCL2, p53, and ABCB1 proteins
inferred← citeshttps://doi.org/10.1016/j.jtbi.2013.08.013openalex-snapshot
iCDI-PseFpt: Identify the channel–drug interaction in cellular networking with PseAAC and molecular fingerprints
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00182openalex-snapshot
Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00661openalex-snapshot
Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00751openalex-snapshot
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c01077openalex-snapshot
Interpretable Multimodal Deep Ensemble Framework Dissecting Bloodbrain Barrier Permeability with Molecular Features
inferred← citeshttps://doi.org/10.1021/acsomega.2c06428openalex-snapshot
Scaffold and Structural Diversity of the Secondary Metabolite Space of Medicinal Fungi
inferred← citeshttps://doi.org/10.1021/acsomega.7b02045openalex-snapshot
Distributed Representation of Chemical Fragments
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch012openalex-snapshot
Visualization of a Multidimensional Descriptor Space
inferred← citeshttps://doi.org/10.1021/ci200535yopenalex-snapshot
Visual Characterization and Diversity Quantification of Chemical Libraries: 2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity Indices
inferred← citeshttps://doi.org/10.1021/ci300513mopenalex-snapshot
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13
inferred← citeshttps://doi.org/10.1021/ci4003766openalex-snapshot
Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation
inferred← citeshttps://doi.org/10.1021/ci500364eopenalex-snapshot
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses
inferred← citeshttps://doi.org/10.1021/ie3021895openalex-snapshot
Toward Navigating Chemical Space of Ionic Liquids: Prediction of Melting Points Using Generative Topographic Maps
inferred← citeshttps://doi.org/10.1038/s41598-021-81889-yopenalex-snapshot
Discovery of novel chemical reactions by deep generative recurrent neural network
inferred← citeshttps://doi.org/10.1039/9781837070206-00098openalex-snapshot
Machine Learning Approaches to Chemical Space Exploration
inferred← citeshttps://doi.org/10.1055/s-0034-1396322openalex-snapshot
Chemography of Natural Product Space
inferred← citeshttps://doi.org/10.1080/07391102.2023.2209673openalex-snapshot
Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for lung cancer: an optimisation followed multi-simulation and in-vitro study
inferred← citeshttps://doi.org/10.1101/2021.09.17.460864openalex-snapshot
MM-Deacon: Multimodal molecular domain embedding analysis via contrastive learning
inferred← citeshttps://doi.org/10.1101/2024.07.22.604702openalex-snapshot
Metabolic profiling using benchtop NMR identifies the metabolomic signature of persistent CAR-T cells
inferred← citeshttps://doi.org/10.1111/cbdd.12011openalex-snapshot
Molecular Scaffold Analysis of Natural Products Databases in the Public Domain
inferred← citeshttps://doi.org/10.1111/cbdd.14057openalex-snapshot
Machine learning approaches and their applications in drug discovery and design
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01100.xopenalex-snapshot
Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis‐Diazacyclic Libraries
inferred← citeshttps://doi.org/10.1186/1758-2946-6-20openalex-snapshot
Supervised extensions of chemography approaches: case studies of chemical liabilities assessment
inferred← citeshttps://doi.org/10.1186/s13321-016-0138-2openalex-snapshot
Web-based 3D-visualization of the DrugBank chemical space
inferred← citeshttps://doi.org/10.1186/s13321-016-0176-9openalex-snapshot
Consensus Diversity Plots: a global diversity analysis of chemical libraries
inferred← citeshttps://doi.org/10.1186/s13321-016-0186-7openalex-snapshot
Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization
inferred← citeshttps://doi.org/10.1517/17460441.2015.1060216openalex-snapshot
Progress in visual representations of chemical space
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1306420/v1openalex-snapshot
A new open-source python script for QSAR studyand its validation of cytotoxicity activity of thiazole analogues on MCF-7 cell line
inferred← citeshttps://doi.org/10.2174/0115734080335471250320032842openalex-snapshot
Discovering a 4H-chromen-4-one Framework to Target Breast Cancer with a State-of-the-art QSAR Model
inferred← citeshttps://doi.org/10.2174/1568026622666220701091339openalex-snapshot
Machine Learning and Artificial Intelligence: A Paradigm Shift in Big Data-Driven Drug Design and Discovery
inferred← citeshttps://doi.org/10.2174/1570180819666220420092723openalex-snapshot
A Machine Learning Language to Build a QSAR Model of Pyrazoline Derivative Inhibitors Targeting Mycobacterium tuberculosis Strain H37Rv
inferred← citeshttps://doi.org/10.2174/1573409919666221121141646openalex-snapshot
Relevance of Machine Learning to Predict the Inhibitory Activity of Small Thiazole Chemicals on Estrogen Receptor
inferred← citeshttps://doi.org/10.3389/fphar.2017.00180openalex-snapshot
Scaffold Diversity of Fungal Metabolites
inferred← citeshttps://doi.org/10.3390/ijms20030752openalex-snapshot
A Novel Discovery: Holistic Efficacy at the Special Organ Level of Pungent Flavored Compounds from Pungent Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.3390/molecules25153446openalex-snapshot
VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder
inferred← citeshttps://doi.org/10.3390/su12229310openalex-snapshot
Identification of Vacant and Emerging Technologies in Smart Mobility Through the GTM-Based Patent Map Development
inferred← citeshttps://doi.org/10.3390/su14020917openalex-snapshot
Exploring Future Promising Technologies in Hydrogen Fuel Cell Transportation
inferred← citeshttps://doi.org/10.4236/cmb.2011.11002openalex-snapshot
Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries
inferred← citeshttps://doi.org/10.5772/intechopen.87779openalex-snapshot
Chemoinformatic Approach: The Case of Natural Products of Panama
inferred← citeshttps://doi.org/10.70675/6da007edz02eaz4e97z8d1bzd4ff2baa1336openalex-snapshot
Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions
inferred← citeshttps://doi.org/10.70675/6e833557z245az4ac3zb6f7zd185dbacc78bopenalex-snapshot
Cartography of chemical space
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