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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/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/anie.200462457openalex-snapshot
Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
inferredcites →https://doi.org/10.1002/anie.200701684openalex-snapshot
Diamonds are a Chemist's Best Friend: Diamondoid Chemistry Beyond Adamantane
inferredcites →https://doi.org/10.1002/anie.200800827openalex-snapshot
Icon of Chemistry: The Periodic System of Chemical Elements in the New Century
inferredcites →https://doi.org/10.1002/cmdc.200800198openalex-snapshot
Discovery of NMDA Glycine Site Inhibitors from the Chemical Universe Database GDB
inferredcites →https://doi.org/10.1002/cmdc.200900317openalex-snapshot
Classification of Organic Molecules by Molecular Quantum Numbers
inferredcites →https://doi.org/10.1007/s10822-009-9260-9openalex-snapshot
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
inferredcites →https://doi.org/10.1016/j.copbio.2009.08.003openalex-snapshot
Docking and chemoinformatic screens for new ligands and targets
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.tibtech.2008.09.005openalex-snapshot
Voyages to the (un)known: adaptive design of bioactive compounds
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1016/s1359-6446(03)02831-9openalex-snapshot
A ‘Rule of Three’ for fragment-based lead discovery?
inferredcites →https://doi.org/10.1021/cc0000388openalex-snapshot
Chemography: The Art of Navigating in Chemical Space
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/ci600338xopenalex-snapshot
The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
inferredcites →https://doi.org/10.1021/ci600423uopenalex-snapshot
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
inferredcites →https://doi.org/10.1021/ci8004644openalex-snapshot
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
inferredcites →https://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferredcites →https://doi.org/10.1021/ci960346mopenalex-snapshot
Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists
inferredcites →https://doi.org/10.1021/cr900070dopenalex-snapshot
Honeycomb Carbon: A Review of Graphene
inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm100959gopenalex-snapshot
Identification of Selective Norbornane-Type Aspartate Analogue Inhibitors of the Glutamate Transporter 1 (GLT-1) from the Chemical Universe Generated Database (GDB)
inferredcites →https://doi.org/10.1021/jm801514wopenalex-snapshot
Novel Chemical Space Exploration via Natural Products
inferredcites →https://doi.org/10.1021/ml100125fopenalex-snapshot
Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB
inferredcites →https://doi.org/10.1038/nchembio.187openalex-snapshot
Interactive exploration of chemical space with Scaffold Hunter
inferredcites →https://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferredcites →https://doi.org/10.1073/pnas.0705683104openalex-snapshot
Processing and classification of chemical data inspired by insect olfaction
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.1126/science.1078239openalex-snapshot
Isolation and Structure of Higher Diamondoids, Nanometer-Sized Diamond Molecules
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/10.1002/9781118771723.ch1openalex-snapshot
Elements for the Development of Strategies for Compound Library Enhancement
inferred← citeshttps://doi.org/10.1002/9783527683604.ch03openalex-snapshot
Enumeration of Chemical Fragment Space
inferred← citeshttps://doi.org/10.1002/minf.201100098openalex-snapshot
Navigating Drug‐Like Chemical Space of Anticancer Molecules Using Genetic Algorithms and Counterpropagation Artificial Neural Networks
inferred← citeshttps://doi.org/10.1002/minf.201400142openalex-snapshot
CS‐MINER: A Tool for Association Mining in Binding‐Database
inferred← citeshttps://doi.org/10.1002/minf.201900016openalex-snapshot
PubChem and ChEMBL beyond Lipinski
inferred← citeshttps://doi.org/10.1002/minf.201900031openalex-snapshot
Medicinal Chemistry Aware Database GDBMedChem
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_2openalex-snapshot
The Chemical Space of Flavours
inferred← citeshttps://doi.org/10.1007/978-81-322-1780-0_2openalex-snapshot
Chemoinformatics Approach for the Design and Screening of Focused Virtual Libraries
inferred← citeshttps://doi.org/10.1007/s10822-011-9436-yopenalex-snapshot
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening
inferred← citeshttps://doi.org/10.1007/s10822-011-9437-xopenalex-snapshot
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
inferred← citeshttps://doi.org/10.1007/s13738-023-02913-8openalex-snapshot
Novel hybrid ZnS:Mn2+quantum dots/N-methylpolypyrrole fluorescence probe for determination of nitro-aromatic compounds in water samples by using multivariate chemometric methods
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00013-4openalex-snapshot
Analysis of Chemical Spaces: Implications for Drug Repurposing
inferred← citeshttps://doi.org/10.1016/b978-0-12-821748-1.00012-9openalex-snapshot
Computational tools in cheminformatics
inferred← citeshttps://doi.org/10.1016/j.bcp.2011.07.014openalex-snapshot
Discovery of nicotinic acetylcholine receptor ligands in the chemical universe database GDB-13
inferred← citeshttps://doi.org/10.1016/j.bcp.2011.07.061openalex-snapshot
What we have learned from crystal structures of proteins to receptor function
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.017openalex-snapshot
Cluster analysis of the DrugBank chemical space using molecular quantum numbers
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116387openalex-snapshot
Design and construction of a stereochemically diverse piperazine-based DNA-encoded chemical library
inferred← citeshttps://doi.org/10.1016/j.cbpa.2011.02.021openalex-snapshot
The role of computational methods in the identification of bioactive compounds
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.gene.2016.01.024openalex-snapshot
Molecular principles behind pyrazinamide resistance due to mutations in panD gene in Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.micpath.2019.02.003openalex-snapshot
Structural basis for isoniazid resistance in KatG double mutants of Mycobacterium tuberculosis
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.6b00690openalex-snapshot
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00420openalex-snapshot
Nested TMAPs to Visualize Billions of Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00524openalex-snapshot
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.joc.6c00623openalex-snapshot
Complete Computational Exploration of Eight-Carbon Hydrocarbon Chemical Space
inferred← citeshttps://doi.org/10.1021/bk-2014-1164.ch012openalex-snapshot
Public Chemical Databases and the Semantic Web
inferred← citeshttps://doi.org/10.1021/ci1004042openalex-snapshot
Visualization of Molecular Fingerprints
inferred← citeshttps://doi.org/10.1021/ci200051ropenalex-snapshot
Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces
inferred← citeshttps://doi.org/10.1021/ci200410uopenalex-snapshot
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13
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/ci300535xopenalex-snapshot
Visualization and Virtual Screening of the Chemical Universe Database GDB-17
inferred← citeshttps://doi.org/10.1021/ci400206hopenalex-snapshot
SMIfp (SMILES fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
inferred← citeshttps://doi.org/10.1021/ci4005173openalex-snapshot
“Social” Network of Isomers Based on Bond Count Distance: Algorithms
inferred← citeshttps://doi.org/10.1021/ci500232gopenalex-snapshot
Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of ZINC and GDB-17
inferred← citeshttps://doi.org/10.1021/cn3000422openalex-snapshot
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
inferred← citeshttps://doi.org/10.1021/cn4002297openalex-snapshot
Discovery of Potent Positive Allosteric Modulators of the α3β2 Nicotinic Acetylcholine Receptor by a Chemical Space Walk in ChEMBL
inferred← citeshttps://doi.org/10.1021/jacs.3c05819openalex-snapshot
ChatGPT Chemistry Assistant for Text Mining and the Prediction of MOF Synthesis
inferred← citeshttps://doi.org/10.1021/jm300030ropenalex-snapshot
Synthesis and Nicotinic Receptor Activity of Chemical Space Analogues ofN-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1,4-Diazabicyclo[3.2.2]nonane-4-carboxylic Acid 4-Bromophenyl Ester (SSR180711)
inferred← citeshttps://doi.org/10.1039/9781837070206-00098openalex-snapshot
Machine Learning Approaches to Chemical Space Exploration
inferred← citeshttps://doi.org/10.1080/19440049.2014.888784openalex-snapshot
FADB: a food additive molecular database forin silicoscreening in food toxicology
inferred← citeshttps://doi.org/10.1134/s0026893318040179openalex-snapshot
In silico Search for Tubulin Polymerization Inhibitors
inferred← citeshttps://doi.org/10.1186/1758-2946-6-27openalex-snapshot
Expanding the fragrance chemical space for virtual screening
inferred← citeshttps://doi.org/10.1186/s13321-014-0051-5openalex-snapshot
Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
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/s13321-016-0150-6openalex-snapshot
Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem
inferred← citeshttps://doi.org/10.1186/s13321-025-00954-0openalex-snapshot
Chemical space as a unifying theme for chemistry
inferred← citeshttps://doi.org/10.1208/s12249-025-03051-5openalex-snapshot
Machine Learning-Based Prediction of Drug Solubility in Lipidic Environments: The Sol_ME Tool for Optimizing Lipid-Based Formulations with a Preliminary Apalutamide Case Study
inferred← citeshttps://doi.org/10.2533/chimia.2022.1045openalex-snapshot
Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization
inferred← citeshttps://doi.org/10.26434/chemrxiv.14554803openalex-snapshot
Report on an NIH Workshop on Ultralarge Chemistry Databases
inferred← citeshttps://doi.org/10.26434/chemrxiv.14554803.v1openalex-snapshot
Report on an NIH Workshop on Ultralarge Chemistry Databases
inferred← citeshttps://doi.org/10.26434/chemrxiv.6895646openalex-snapshot
The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
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/10.47583/ijpsrr.2023.v81i02.021openalex-snapshot
Molecular Docking of Flavonoids for the Treatment of Breast Cancer Using In Silico Approaches
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