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Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
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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/(sici)1521-3773(19991216)38:24<3743::aid-anie3743>3.0.co;2-uopenalex-snapshot
The Design of Leadlike Combinatorial Libraries
inferredcites →https://doi.org/10.1002/cmdc.200500005openalex-snapshot
Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts
inferredcites →https://doi.org/10.1007/978-0-230-37405-8_1openalex-snapshot
Introduction to algorithms
inferredcites →https://doi.org/10.1007/978-3-319-17885-1_1151openalex-snapshot
R-Trees: A Dynamic Index Structure for Spatial Searching
inferredcites →https://doi.org/10.1016/j.bmc.2008.04.061openalex-snapshot
Conformation-opioid activity relationships of bicyclic guanidines from 3D similarity analysis
inferredcites →https://doi.org/10.1016/j.cbpa.2007.05.003openalex-snapshot
The interdependence between screening methods and screening libraries
inferredcites →https://doi.org/10.1016/j.drudis.2006.02.001openalex-snapshot
Critical review of the role of HTS in drug discovery
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.drudis.2008.07.002openalex-snapshot
Where is the hope for drug discovery? Let history tell the future
inferredcites →https://doi.org/10.1016/j.drudis.2008.07.004openalex-snapshot
Natural products in drug discovery
inferredcites →https://doi.org/10.1016/s0040-4039(99)00964-8openalex-snapshot
Solid phase synthesis of 1,4-benzothiazepin-5-one derivatives
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/cc000097lopenalex-snapshot
Scaffold Architecture and Pharmacophoric Properties of Natural Products and Trade Drugs: Application in the Design of Natural Product-Based Combinatorial Libraries
inferredcites →https://doi.org/10.1021/cc0601579openalex-snapshot
Survey of the Diversity Space Coverage of Reported Combinatorial Libraries
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/cc700187topenalex-snapshot
Application of Combinatorial Chemistry Science on Modern Drug Discovery
inferredcites →https://doi.org/10.1021/ci000091jopenalex-snapshot
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries
inferredcites →https://doi.org/10.1021/ci0003911openalex-snapshot
Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
inferredcites →https://doi.org/10.1021/ci0200467openalex-snapshot
Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ci025535lopenalex-snapshot
Using Molecular Equivalence Numbers To Visually Explore Structural Features that Distinguish Chemical Libraries
inferredcites →https://doi.org/10.1021/ci030025sopenalex-snapshot
Data Shaving: A Focused Screening Approach
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/ci060013hopenalex-snapshot
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method
inferredcites →https://doi.org/10.1021/ci060066zopenalex-snapshot
Diversity Space and Its Application to Library Selection and Design
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/ci800379qopenalex-snapshot
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
inferredcites →https://doi.org/10.1021/jm00120a002openalex-snapshot
Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists
inferredcites →https://doi.org/10.1021/jm0493515openalex-snapshot
Hit-Directed Nearest-Neighbor Searching
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1021/jm9806998openalex-snapshot
New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
inferredcites →https://doi.org/10.1021/jm990174vopenalex-snapshot
Mixture-Based Synthetic Combinatorial Libraries
inferredcites →https://doi.org/10.1038/nchembio.118openalex-snapshot
Network pharmacology: the next paradigm in drug discovery
inferredcites →https://doi.org/10.1038/nchembio.2007.15openalex-snapshot
Image-based chemical screening
inferredcites →https://doi.org/10.1038/nm0103-118openalex-snapshot
Advances in the use of synthetic combinatorial chemistry: Mixture-based libraries
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00397.xopenalex-snapshot
Hierarchical Strategy for Identifying Active Chemotype Classes in Compound Databases
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00579.xopenalex-snapshot
A Similarity‐based Data‐fusion Approach to the Visual Characterization and Comparison of Compound Databases
inferredcites →https://doi.org/10.1126/science.1105511openalex-snapshot
NIH Molecular Libraries Initiative
inferredcites →https://doi.org/10.2174/138955707781387858openalex-snapshot
Large Compound Databases for Structure-Activity Relationships Studies in Drug Discovery
inferredcites →https://doi.org/10.2174/1568026054637665openalex-snapshot
Chemical and Biological Profiling of an Annotated Compound Library Directed to the Nuclear Receptor Family
inferredcites →https://doi.org/10.2174/157340907780058745openalex-snapshot
Substructural Analysis in Drug Discovery
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/10.1002/9781118742785.ch15openalex-snapshot
MOLECULAR SIMILARITY ANALYSIS
inferred← citeshttps://doi.org/10.1002/9781118742921.ch2.3openalex-snapshot
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The Changing Face of Innovation in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527645121.ch11openalex-snapshot
Consensus Models of Activity Landscapes
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Scaffold Diversity in Medicinal Chemistry Space
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Enumeration of Chemical Fragment Space
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inferred← citeshttps://doi.org/10.1002/cmdc.200900317openalex-snapshot
Classification of Organic Molecules by Molecular Quantum Numbers
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inferred← citeshttps://doi.org/10.1002/jcc.24423openalex-snapshot
Using the gini coefficient to measure the chemical diversity of small‐molecule libraries
inferred← citeshttps://doi.org/10.1002/med.21377openalex-snapshot
Strategies for the Optimization of Natural Leads to Anticancer Drugs or Drug Candidates
inferred← citeshttps://doi.org/10.1002/minf.201000163openalex-snapshot
Back to the Roots: Prediction of Biologically Active Natural Products from Ayurveda Traditional Medicine
inferred← citeshttps://doi.org/10.1002/minf.201200167openalex-snapshot
The Acid/Base Profile of the Human Metabolome and Natural Products
inferred← citeshttps://doi.org/10.1002/minf.201400174openalex-snapshot
Data Mining and Machine Learning Tools for Combinatorial Material Science of All‐Oxide Photovoltaic Cells
inferred← citeshttps://doi.org/10.1002/minf.201600005openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.202100068openalex-snapshot
NP Navigator: A New Look at the Natural Product Chemical Space
inferred← citeshttps://doi.org/10.1002/qsar.200960069openalex-snapshot
Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
inferred← citeshttps://doi.org/10.1007/7653_2018_6openalex-snapshot
Cheminformatics Approaches to Study Drug Polypharmacology
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_17openalex-snapshot
The Interweaving of Cheminformatics and HTS
inferred← citeshttps://doi.org/10.1007/978-3-030-00545-0_9openalex-snapshot
Virtual Screening for the Discovery of Active Principles from Natural Products
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The Chemical Space of Flavours
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_5openalex-snapshot
Molecular Approaches to Explore Natural and Food-Compound Modulators in Cancer Epigenetics and Metabolism
inferred← citeshttps://doi.org/10.1007/s11030-010-9262-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-014-9521-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11101-025-10198-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s41060-017-0064-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-08-102081-4.00021-6openalex-snapshot
Digitization of Traditional Knowledge
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/b978-0-12-818349-6.00003-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-323-85542-6.00009-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.apcsb.2016.05.001openalex-snapshot
Molecular Modeling and Chemoinformatics to Advance the Development of Modulators of Epigenetic Targets
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.11.050openalex-snapshot
Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation
inferred← citeshttps://doi.org/10.1016/j.cbpa.2009.09.018openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.017openalex-snapshot
Cheminformatics approaches to analyze diversity in compound screening libraries
inferred← citeshttps://doi.org/10.1016/j.cbpa.2010.03.024openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2020.104188openalex-snapshot
Towards a systematic analysis of structure-activity relationships of 5-LOX inhibitors through activity landscape and chemotype enrichment
inferred← citeshttps://doi.org/10.1016/j.drudis.2009.09.004openalex-snapshot
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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.2014.08.008openalex-snapshot
PubChem applications in drug discovery: a bibliometric analysis
inferred← citeshttps://doi.org/10.1016/j.drudis.2026.104794openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.11.005openalex-snapshot
Prediction of drug intestinal absorption by new linear and non-linear QSPR
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.05.021openalex-snapshot
Ligand/kappa-opioid receptor interactions: Insights from the X-ray crystal structure
inferred← citeshttps://doi.org/10.1016/j.fufo.2026.101174openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijpddr.2017.02.002openalex-snapshot
4-Nitro styrylquinoline is an antimalarial inhibiting multiple stages of Plasmodium falciparum asexual life cycle
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.04.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.12.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.10.015openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tube.2013.09.003openalex-snapshot
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Chemical Diversity of Metabolites from Fungi, Cyanobacteria, and Plants Relative to FDA-Approved Anticancer Agents
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Construction of a natural product library containing secondary metabolites produced by actinomycetes
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Clustered Distribution of Natural Product Leads of Drugs in the Chemical Space as Influenced by the Privileged Target-Sites
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Regioselective multicomponent sequential synthesis of hydantoins
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Epigenetic relevant chemical space: a chemoinformatic characterization of inhibitors of DNA methyltransferases
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A chemical space odyssey of inhibitors of histone deacetylases and bromodomains
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Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles
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inferred← citeshttps://doi.org/10.1111/j.1747-0285.2010.01002.xopenalex-snapshot
Docking of Protein Kinase B Inhibitors: Implications in the Structure‐Based Optimization of a Novel Scaffold
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01100.xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1186/1758-2946-3-30openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/1758-2946-6-27openalex-snapshot
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Molpher: a software framework for systematic chemical space exploration
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/s13321-017-0195-1openalex-snapshot
Database fingerprint (DFP): an approach to represent molecular databases
inferred← citeshttps://doi.org/10.1186/s13321-020-00483-yopenalex-snapshot
Profiling and analysis of chemical compounds using pointwise mutual information
inferred← citeshttps://doi.org/10.1186/s13321-021-00514-2openalex-snapshot
SANCDB: an update on South African natural compounds and their readily available analogs
inferred← citeshttps://doi.org/10.1186/s13321-023-00770-4openalex-snapshot
Art driven by visual representations of chemical space
inferred← citeshttps://doi.org/10.1186/s13321-026-01223-4openalex-snapshot
Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypes
inferred← citeshttps://doi.org/10.1242/dmm.008243openalex-snapshot
A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions
inferred← citeshttps://doi.org/10.12688/f1000research.15440.1openalex-snapshot
Analysis of a large food chemical database: chemical space, diversity, and complexity
inferred← citeshttps://doi.org/10.12688/f1000research.15440.2openalex-snapshot
Analysis of a large food chemical database: chemical space, diversity, and complexity
inferred← citeshttps://doi.org/10.1371/journal.pone.0050798openalex-snapshot
Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products
inferred← citeshttps://doi.org/10.1371/journal.pone.0096054openalex-snapshot
Lifting the Mask: Identification of New Small Molecule Inhibitors of Uropathogenic Escherichia coli Group 2 Capsule Biogenesis
inferred← citeshttps://doi.org/10.1515/psr-2018-0101openalex-snapshot
Fundamental physical and chemical concepts behind “drug-likeness” and “natural product-likeness”
inferred← citeshttps://doi.org/10.1515/psr-2018-0103openalex-snapshot
Chemical space of naturally occurring compounds
inferred← citeshttps://doi.org/10.1515/psr-2018-0121openalex-snapshot
An enumeration of natural products from microbial, marine and terrestrial sources
inferred← citeshttps://doi.org/10.1517/17460441.2010.488263openalex-snapshot
Current strategies for drug discovery through natural products
inferred← citeshttps://doi.org/10.1517/17460441.2014.872624openalex-snapshot
Balancing novelty with confined chemical space in modern drug discovery
inferred← citeshttps://doi.org/10.17863/cam.36962openalex-snapshot
INTEGRATING CHEMICAL, BIOLOGICAL AND PHYLOGENETIC SPACES OF AFRICAN NATURAL PRODUCTS TO UNDERSTAND THEIR THERAPEUTIC ACTIVITY
inferred← citeshttps://doi.org/10.2174/138620711795767866openalex-snapshot
Integrating Virtual Screening and Combinatorial Chemistry for Accelerated Drug Discovery
inferred← citeshttps://doi.org/10.2174/1386207323666200606211342openalex-snapshot
Design of Novel Drug-like Molecules Using Informatics Rich Secondary Metabolites Analysis of Indian Medicinal and Aromatic Plants
inferred← citeshttps://doi.org/10.2174/157488612804096623openalex-snapshot
QSAR Study for Carcinogenicity in a Large Set of Organic Compounds
inferred← citeshttps://doi.org/10.3389/fphar.2017.00180openalex-snapshot
Scaffold Diversity of Fungal Metabolites
inferred← citeshttps://doi.org/10.3390/biom10111566openalex-snapshot
Cheminformatics to Characterize Pharmacologically Active Natural Products
inferred← citeshttps://doi.org/10.3390/ijms21144988openalex-snapshot
Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components
inferred← citeshttps://doi.org/10.3390/ijms22115659openalex-snapshot
Small Molecule Compounds Identified from Mixture-Based Library Inhibit Binding between Plasmodium falciparum Infected Erythrocytes and Endothelial Receptor ICAM-1
inferred← citeshttps://doi.org/10.3390/ijms23084433openalex-snapshot
1,5-Disubstituted Acylated 2-Amino-4,5-dihydroimidazoles as a New Class of Retinoic Acid Receptor–Related Orphan Receptor (ROR) Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms252111475openalex-snapshot
Time-Dependent Comparison of the Structural Variations of Natural Products and Synthetic Compounds
inferred← citeshttps://doi.org/10.3390/molecules21010104openalex-snapshot
Exploration of Scaffolds from Natural Products with Antiplasmodial Activities, Currently Registered Antimalarial Drugs and Public Malarial Screen Data
inferred← citeshttps://doi.org/10.3390/molecules24010142openalex-snapshot
Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays
inferred← citeshttps://doi.org/10.4155/fmc-2016-0079openalex-snapshot
Chemoinformatic Expedition of the Chemical Space of Fungal Products
inferred← citeshttps://doi.org/10.4155/fmc-2017-0124openalex-snapshot
The Potential Role of In Silico Approaches to Identify Novel Bioactive Molecules from Natural Resources
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/10.5772/27742openalex-snapshot
Discovery and Optimization of Inhibitors of DNA Methyltransferase as Novel Drugs for Cancer Therapy
inferred← citeshttps://doi.org/10.6084/m9.figshare.13551811openalex-snapshot
Additional file 2 of Profiling and analysis of chemical compounds using pointwise mutual information
inferred← citeshttps://doi.org/10.6084/m9.figshare.14544778openalex-snapshot
Additional file 1 of SANCDB: an update on South African natural compounds and their readily available analogs
inferred← citeshttps://doi.org/10.6084/m9.figshare.26630266openalex-snapshot
Additional file 1 of Art driven by visual representations of chemical space
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