Cited by 3,443Computational Drug Discovery MethodsBiomedical Text Mining and OntologiesResearch Data Management Practices

The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.

PubChem 2023 update

Open access

Kim, Sunghwan, Chen, Jie, Cheng, Tiejun, Gindulyte, Asta, He, Jia, He, Siqian, Li, Qingliang, Shoemaker, Benjamin A, Thiessen, Paul A, Yu, Bo, Zaslavsky, Leonid, Zhang, Jian, Bolton, Evan E·2023·Nucleic Acids Research

DOI 10.1093/nar/gkac956PMC PMC9825602

Open this paper in CoChat — free account Open PDF

Abstract

PubChem (https://pubchem.ncbi.nlm.nih.gov) is a popular chemical information resource that serves a wide range of use cases. In the past two years, a number of changes were made to PubChem. Data from more than 120 data sources was added to PubChem. Some major highlights include: the integration of Google Patents data into PubChem, which greatly expanded the coverage of the PubChem Patent data collection; the creation of the Cell Line and Taxonomy data collections, which provide quick and easy access to chemical information for a given cell line and taxon, respectively; and the update of the bioassay data model. In addition, new functionalities were added to the PubChem programmatic access protocols, PUG-REST and PUG-View, including support for target-centric data download for a given protein, gene, pathway, cell line, and taxon and the addition of the ‘standardize’ option to PUG-REST, which returns the standardized form of an input chemical structure. A significant update was also made to PubChemRDF. The present paper provides an overview of these changes.

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Integrity signals

Registry

Crossref · 10.1093/nar/gkac956

Cites

58 of 58 references verified0 citation errors · 0 not checkable

Statistics

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Gene Ontology: tool for the unification of biology
Ashburner, M., Ball, C. A., Blake, J. A., Botstein, D., Butler, H., Cherry, J. M., Davis, A. P., Dolinski, K., Dwight, S. S., Eppig, J. T., et al. (2000) · Nature Genetics · doi:10.1038/75556 · Cited by 43,206
Database resources of the National Center for Biotechnology Information: update
Wheeler, D. L. (2003) · Nucleic Acids Research · doi:10.1093/nar/gkh073 · Cited by 10,695
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
Weininger, D. (1988) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00057a005 · Cited by 7,436
UniProt: the universal protein knowledgebase in 2021
The UniProt Consortium, Bateman, A., Martin, M.-J., Orchard, S., Magrane, M., Agivetova, R., Ahmad, S., Alpi, E., Bowler-Barnett, E. H., Britto, R., et al. (2021) · Nucleic Acids Research · doi:10.1093/nar/gkaa1100 · Cited by 6,372
Database resources of the National Center for Biotechnology Information
Agarwala, R., Barrett, T., Beck, J., Benson, D., Bollin, C., Bolton, E. E., Bourexis, D., Brister, J., Bryant, S. H., Canese, K., et al. (2017) · Nucleic Acids Res. · doi:10.1093/nar/gkx1095 · Cited by 6,277
Self-citation
PubChem Substance and Compound databases
Kim, S., Thiessen, P. A., Bolton, E. E., Chen, J., Fu, G., Gindulyte, A., Han, L., He, J., He, S., Shoemaker, B. A., et al. (2016) · Nucleic Acids Research · doi:10.1093/nar/gkv951 · Cited by 5,436
Self-citation
PubChem in 2021: new data content and improved web interfaces
Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., Li, Q., Shoemaker, B. A., Thiessen, P. A., Yu, B., et al. (2021) · Nucleic Acids Research · doi:10.1093/nar/gkaa971 · Cited by 3,953
Self-citation
The Gene Ontology resource: enriching a GOld mine
The Gene Ontology Consortium, Carbon, S., Douglass, E., Good, B. M., Unni, D. R., Harris, N. L., Mungall, C. J., Basu, S., Chisholm, R. L., Dodson, R. J., et al. (2021) · Nucleic Acids Research · doi:10.1093/nar/gkaa1113 · Cited by 3,555
Self-citation
PubChem 2019 update: improved access to chemical data
Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., Li, Q., Shoemaker, B. A., Thiessen, P. A., Yu, B., et al. (2019) · Nucleic Acids Research · doi:10.1093/nar/gky1033 · Cited by 3,249
Self-citation
NCBI Taxonomy: a comprehensive update on curation, resources and tools
Schoch, C. L., Ciufo, S., Domrachev, M., Hotton, C. L., Kannan, S., Khovanskaya, R., Leipe, D., Mcveigh, R., O’Neill, K., Robbertse, B., et al. (2020) · Database · doi:10.1093/database/baaa062 · Cited by 2,635

Flagged first, then by citations

Show all 58 references

Sorted by citations

Items 901–1,000 of 1,001

Understanding the sources of performance in deep drug response models reveals insights and improvements
Branson, N., Cutillas, P. R., & Bessant, C. (2025) · Bioinformatics · doi:10.1093/bioinformatics/btaf255 · Cited by 8
Towards Interpretable Drug-Drug Interaction Prediction: A Graph-Based Approach with Molecular and Network-Level Explanations
Chen, M., Zhang, M., & Qu, C. (2025) · ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD) · doi:10.1145/3711896.3737163 · Cited by 8
In silico decrypting of the bystander effect in antibody–drug conjugates for breast cancer therapy
Cruz, V. L., Duro-Sánchez, J., Franco-Mateos, E., García‐Estévez, L., Pérez-García, J. M., Gión, M., Garrigós, L., Cortez, P., Saavedra, C., Pardo, P. G., et al. (2025) · Scientific Reports · doi:10.1038/s41598-025-13810-w · Cited by 7
Chemotherapy modulation by a cancer-associated microbiota metabolite
Martínez‐Martínez, D., Peres, T. V., Gehling, K., Quintaneiro, L. M., Cabrera, C., Cherevatenko, M., Cutty, S. J., Best, L., Μαρίνος, Γ., Zimmerman, J., et al. (2025) · Cell Systems · doi:10.1016/j.cels.2025.101397 · Cited by 10
LLM-Enhanced Multimodal Framework for Drug–Drug Interaction Prediction
Im, S., & Ko, Y. (2025) · Biomedicines · doi:10.3390/biomedicines13102355 · Cited by 9
Deep learning, network pharmacology and computational simulation reveal multi-target therapeutic mechanisms of Vitis vinifera (Grapes) compounds against Alzheimer’s disease
Hossain, M. M., Adhikari, J., & Shibly, A. Z. (2025) · In Silico Research in Biomedicine · doi:10.1016/j.insi.2025.100095 · Cited by 7
GC/MS analysis and computational evaluation of C. cinerea EO constituents for colorectal cancer: Molecular docking, dynamics, and quantum chemical insights into Cis-Verbenyl acetate
Samah, B., Lanez, E., Benamor, M. L., Bekkar, Y., Nacer, S. N., Bourougaa, L., Bouraoui, R., Garzoli, S., & Lanez, T. (2025) · Computational Biology and Chemistry · doi:10.1016/j.compbiolchem.2025.108754 · Cited by 7
Species sensitivity distribution modeling for ecotoxicity prediction of industrial chemicals
Khan, K., Tucker, N., Martin, H., Nair, V. G., Ali, A., Tagorti, G., & Hardy, B. J. (2025) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2025.180875 · Cited by 7
Transcriptomics analysis unveils the complex interplay between diabetes and hypertension in regulating renal cell carcinoma pathway followed by pancreatic metastasis
Islam, K. M. T., Khanam, R., Roy, A., Mohiuddin, R. B., Akter, J., Haque, S., Ashik, S. A. A., Sarker, S., Mohiuddin, A. K. M., & Mahmud, S. (2025) · Journal of Genetic Engineering and Biotechnology · doi:10.1016/j.jgeb.2025.100616 · Cited by 7
Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology
Badkul, A., Xie, L., Zhang, S., & Xie, L. (2025) · Nature Machine Intelligence · doi:10.1038/s42256-025-01151-2 · Cited by 7
Machine learning, docking, or physics for structure prediction of ligand-induced ternary complexes
Solazzo, R., Chen, S., & Riniker, S. (2026) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2025.103217 · Cited by 7
Molecular Representation Matters: Comparative Evaluation of Fingerprints, RDKit Descriptors, and Hashing Effects
Zhou, S., Li, J., Liu, Z., & Wang, D. (2026) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5c03797 · Cited by 8
Multiomics and experimental validation reveal theophylline’s mechanism targeting IL1A/ACTB/TLR4 and identify synergistic drugs in hepatocellular carcinoma
Gao, Y., Chen, W., Zarogoulidis, P., Yallapu, M. M., Nikolić, M. V., Vaishnani, D. K., Zheng, J., Nedeljković, N. V., Ye, K., Guo, Y., et al. (2026) · Journal of Pharmacology and Experimental Therapeutics · doi:10.1016/j.jpet.2026.103836 · Cited by 8
Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL
Smit, I. A., Adasme, M. F., Manners, E. J., Corbett, S., Bosc, N., Do, H.-P., Leach, A. R., O’Boyle, N. M., & Zdrazil, B. (2026) · Journal of Cheminformatics · doi:10.1186/s13321-026-01165-x · Cited by 7
Explainable machine learning reveals how molecular descriptors govern micropollutant degradation in UV/H2O2 oxidation
Nurhayati, M., Kim, S., Lee, B. J., Shon, H. K., Cho, J., & Lee, S. (2026) · Water Research · doi:10.1016/j.watres.2026.125796 · Cited by 7
Self-citation
Revealing the Mechanisms of Byu dMar 25 in the Treatment of Alzheimer’s Disease through Network Pharmacology, Molecular Docking, and In Vivo Experiment
Du, Y., Guo, J., Zhou, Y., Yan, S., Xu, B., Wang, Y., Lu, D., Ma, Z., Chen, Q., Tang, Q., et al. (2023) · ACS Omega · doi:10.1021/acsomega.3c01683 · Cited by 7
Computational Assessment of Cannflavin A as a TAK1 Inhibitor: Implication as a Potential Therapeutic Target for Anti-Inflammation
Chuanphongpanich, S., Racha, S., Saengsitthisak, B., Pirakitikulr, P., & Racha, K. (2023) · Scientia Pharmaceutica · doi:10.3390/scipharm91030036 · Cited by 7
Exploring traditional Chinese medicine as a potential treatment for sarcopenia: A network pharmacology and data mining analysis of drug selection and efficacy
Zhou, C., Ma, H., Liu, C., & Yang, L. (2023) · Medicine · doi:10.1097/md.0000000000035404 · Cited by 8
IUPAC International Chemical Identifier (InChI)-related education and training materials through InChI Open Education Resource (OER)
Cornell, A. P., Kim, S., Cuadros, J., Bucholtz, E. C., Pence, H. E., Potenzone, R., & Belford, R. E. (2024) · Chemistry Teacher International · doi:10.1515/cti-2023-0009 · Cited by 7
Self-citation
Computer-Selected Antiviral Compounds: Assessing In Vitro Efficacies against Rift Valley Fever Virus
Alkan, C., O’Brien, T., Kenyon, V. A., & Ikegami, T. (2024) · Viruses · doi:10.3390/v16010088 · Cited by 7
Characterization of haloacid dehalogenase superfamily acid phosphatase from Staphylococcus lugdunensis
Kaur, H., Rode, S., Sandra, K. P., Mahto, J. K., Alam, M. S., Gupta, D. N., Kar, B., Singla, J., Kumar, P., & Sharma, A. K. (2024) · Archives of Biochemistry and Biophysics · doi:10.1016/j.abb.2024.109888 · Cited by 7
Dispersive liquid–liquid microextraction as a novel enrichment approach for compound-specific carbon isotope analysis of chlorinated phenols
Martin, P. R., Büchner, D., Jochmann, M. A., & Haderlein, S. B. (2024) · Analytical Methods · doi:10.1039/d3ay01981k · Cited by 7
Development and Validation of an HPLC-DAD Method for the Determination of Seven Antioxidants in a Nano-Emulsion: Formulation and Stability Study
Kamaris, G., Dalavitsou, A., & Markopoulou, C. K. (2024) · Separations · doi:10.3390/separations11020043 · Cited by 7
A high-throughput analytical method for complex contaminant mixtures in biosolids
Dennis, N. M., Braun, A. J., & Gan, J. J. (2024) · Environmental Pollution · doi:10.1016/j.envpol.2024.123517 · Cited by 7
Toxicogenomics of the C–C chemokine receptor type 5 (CCR5): Exploring the potential impacts of chemical-CCR5 interactions on inflammation and human health
Ellwanger, J. H., & Chies, J. A. B. (2024) · Food and Chemical Toxicology · doi:10.1016/j.fct.2024.114511 · Cited by 7
Drug Mechanism: A bioinformatic update
Cirinciani, M., Pozzo, E. D., Trincavelli, M. L., Milazzo, P., & Martini, C. (2024) · Biochemical Pharmacology · doi:10.1016/j.bcp.2024.116078 · Cited by 9
Computational methods meet in vitro techniques: A case study on fusaric acid and its possible detoxification through cytochrome P450 enzymes
Pedroni, L., Doherty, D. Z., Dall’Asta, C., Galaverna, G., Bell, S. G., & Dellafiora, L. (2024) · Ecotoxicology and Environmental Safety · doi:10.1016/j.ecoenv.2024.116167 · Cited by 7
Identification of a novel drug molecule for neurodegenerative disease from marine algae through in-silico analysis
Dhanabalan, A. K., Kumar, P., Vasudevan, S., Chworoś, A., & Velmurugan, D. (2024) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2024.2322624 · Cited by 7
Identification of Potential Inhibitors of the SARS‐CoV‐2 NSP13 Helicase via Structure‐Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations
Paco, G. D., Macchiagodena, M., & Procacci, P. (2024) · ChemMedChem · doi:10.1002/cmdc.202400095 · Cited by 7
Metabolomic profiling, nutritional parameters and potential bioactive metabolites of the edible mushroom Tricholoma mesoamericanum
Gamboa‐Becerra, R., Montoya, L., Bandala, V. M., Monribot‐Villanueva, J. L., Guerrero‐Analco, J. A., & Ramos, A. (2024) · International Journal of Food Science & Technology · doi:10.1111/ijfs.17121 · Cited by 7
Promises and Perils of Big Data: Philosophical Constraints on Chemical Ontologies
Duke, R., McCoy, R. E., Risko, C. M., & Bursten, J. R. S. (2024) · Journal of the American Chemical Society · doi:10.1021/jacs.3c11399 · Cited by 8
The new Italian SIDAPA Baseline Series for patch testing (2023): an update according to the new regulatory pathway for contact allergens
Stingeni, L., on behalf of the Skin Allergy group of SIDeMaST and Società Italiana di Dermatologia Allergologica, P. E. A. (., Bianchi, L., Caroppo, E. S., Fortina, A. B., Caroppo, F., Corazza, M., Borghi, A., Gallo, R., Trave, I., et al. (2024) · Italian Journal of Dermatology and Venereology · doi:10.23736/s2784-8671.24.07733-8 · Cited by 7
Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network
Raush, E., Abagyan, R. A., & Totrov, M. M. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c00280 · Cited by 7
The Vietnamese medicinal and food plant Abelmoschus sagittifolius (Kurz.) Merr., an underestimated resource
Nguyen, P. L., Ho, Y., Le, V. M., Heinrich, M., & Chang, Y. (2024) · Industrial Crops and Products · doi:10.1016/j.indcrop.2024.118690 · Cited by 7
A Docking and Network Pharmacology Study on the Molecular Mechanisms of Curcumin in Dental Caries and Streptococcus mutans
Guzmán‐Flores, J. M., Pérez-Reyes, Á., Vázquez‐Jiménez, S. I., Isiordia‐Espinoza, M. A., & Martínez–Esquivias, F. (2024) · Dentistry Journal · doi:10.3390/dj12060153 · Cited by 7
Unraveling the antifungal composition of bitter orange decoction against the melon pathogen Fusarium jinanense
de Freitas, M. D., Lima, R. D., da Silva, F. E. F., Inokuti, E. M., Oster, A. H., Zampieri, D., Lima, C. S., Fill, T. P., & Lemos, T. L. G. (2024) · Food Chemistry · doi:10.1016/j.foodchem.2024.139769 · Cited by 7
Integrating genome-wide CRISPR screens and in silico drug profiling for targeted antidote development
Wang, B., Xu, Y., Wan, A. H., Wan, G., & Wang, Q. (2024) · Nature Protocols · doi:10.1038/s41596-024-00995-z · Cited by 7
CropMetabolome : a comprehensive metabolome database for major crops cross eight categories
Shi, H., Zhu, Y., Wu, X., Jiang, T., Li, X., Liu, J., Ye, D., Chen, F., Gao, J., Xu, X., et al. (2024) · The Plant Journal · doi:10.1111/tpj.16858 · Cited by 7
Analysis of the anti-Alzheimer potential of bioactive compounds from Citrus hystrix DC. peel, leaf, and essential oil by network pharmacology
Putri, A. F., Utomo, D. H., Tunjung, W. A. S., & Putri, W. A. (2024) · Heliyon · doi:10.1016/j.heliyon.2024.e33496 · Cited by 7
Stereoisomers Are Not Machine Learning’s Best Friends
Tahıl, G., Delorme, F., Berre, D. L., Monflier, É., Sayede, A., & Tilloy, S. (2024) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c00318 · Cited by 10
Biochemical Content, Antimicrobial, and Larvicidal Activities of Jiaosu Derived from Different Combinations of Fruit Wastes
Punniamoorthy, R., Lee, W. S., Loh, Q. P., Goh, Y., Tay, K. X., Wong, K. H., Ho, L. Y., & Sit, N. W. (2024) · Waste and Biomass Valorization · doi:10.1007/s12649-024-02631-z · Cited by 7
Incense-burning smoke ingredient Auramine enhances lincRNA-p21 expression for chemosensitization in p53-mutated non-small cell lung cancer
Huang, H.-Y., Chen, C., Cheng, F., Wang, B., Tu, C., Chen, Y.-J., He, Y., Yao, C., & Huang, W. (2024) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2024.135105 · Cited by 7
Screening chondrocyte necroptosis-related genes in the diagnosis and treatment of osteoarthritis
Deng, M., Tang, C., Yin, L., Yang, J., Chen, Z., Jiang, Y., Huang, Y., & Chen, C. (2024) · Heliyon · doi:10.1016/j.heliyon.2024.e35263 · Cited by 9
Evaluating the potential of non‐immunosuppressive cyclosporin analogs for targeting Toxoplasma gondii cyclophilin: Insights from structural studies
Favretto, F., Jiménez‐Faraco, E., Catucci, G., Matteo, A. D., Travaglini‐Allocatelli, C., Sadeghi, S. J., Dominici, P., Hermoso, J. A., & Astegno, A. (2024) · Protein Science · doi:10.1002/pro.5157 · Cited by 7
Phytochemicals of Swertia chirayita Roxb. ex Fleming against malarial dihydroorotate dehydrogenase: an in silico study
Shrestha, R. L., Marasini, B. P., & Subin, J. A. (2024) · Discover Molecules · doi:10.1007/s44345-024-00003-7 · Cited by 7
(Poly)phenols and diabetes: From effects to mechanisms by systematic multigenomic analysis
Farrim, M. I. D. J. D., Gomes, A., Menezes, R., & Milenković, D. (2024) · Ageing Research Reviews · doi:10.1016/j.arr.2024.102557 · Cited by 9
Adjuvants for Drone-Based Aerial Chemical Applications to Mitigate Off-Target Drift
Kannan, N., Martin, D. E., Srinivasan, R., & Zhang, W. (2024) · Drones · doi:10.3390/drones8110667 · Cited by 7
Mechanism of action of Salvia miltiorrhiza on avascular necrosis of the femoral head determined by integrated network pharmacology and molecular dynamics simulation
Wang, X., Wu, L., Luo, D., He, L., Wang, H., & Peng, B. (2024) · Scientific Reports · doi:10.1038/s41598-024-79532-7 · Cited by 7
Clozapine Induces Agranulocytosis via Inflammatory and Hematopoietic Cytokine Induction of the JAK–STAT Signaling Pathway: Evidence From Network Pharmacology and Molecular Docking
Zhang, Y., Li, R., Chen, X., Li, Y., Zhang, Q., Yang, L., Wang, L., Sun, Y., Mao, F., & Zhuo, C. (2025) · CNS Neuroscience & Therapeutics · doi:10.1111/cns.70206 · Cited by 8
Discovery of PPAR Alpha Lipid Pathway Modulators That Do Not Bind Directly to the Receptor as Potential Anti-Cancer Compounds
Subait, A. A., Alghamdi, R., Ali, R., Alsharidah, A. R., Huwaizi, S. M., Alkhodier, R. A., Almogren, A., Alzomia, B. A., Alaskar, A., & Boudjelal, M. (2025) · International Journal of Molecular Sciences · doi:10.3390/ijms26020736 · Cited by 8
Using machine learning in QSPR to estimate the boiling and critical temperatures of pure organic compounds
Beghour, Y., & Lahiouel, Y. (2025) · Chemical Engineering Science · doi:10.1016/j.ces.2025.121228 · Cited by 8
Examining Prenylated Xanthones as Potential Inhibitors Against Ketohexokinase C Isoform for the Treatment of Fructose-Driven Metabolic Disorders: An Integrated Computational Approach
Elsaman, T., & Mohamed, M. A. (2025) · Pharmaceuticals · doi:10.3390/ph18010126 · Cited by 7
Network Pharmacology Analysis and Experimental Validation of Tectoridin in the Treatment of Ischemic Stroke by Inhibiting Apoptosis and Regulating Inflammation
Lu, T., Feng, Z., Xue, H. Y., Jin, C. H., Zhang, Y., Ai, Y., Zheng, M., Shi, D., & Song, K. (2025) · International Journal of Molecular Sciences · doi:10.3390/ijms26041402 · Cited by 7
Patient-centered brain transcriptomic and multimodal imaging determinants of clinical progression, physical activity, and treatment needs in Parkinson’s disease
Adewale, Q., Khan, A. F., Lin, S., Baumeister, T. R., Zeighami, Y., Carbonell, F., Ferreira, D., & Iturria‐Medina, Y. (2025) · npj Parkinson s Disease · doi:10.1038/s41531-025-00878-4 · Cited by 7
Therapeutic Potential of Quercetin in Type 2 Diabetes Based on a Network Pharmacology Study
Basaldúa-Maciel, V., Guzmán‐Flores, J. M., Reyes‐Chaparro, A., & Martínez–Esquivias, F. (2025) · Current Topics in Medicinal Chemistry · doi:10.2174/0115680266361598250212030220 · Cited by 7
Pharmacological targets and therapeutic mechanisms of Arabic gum in treating diabetic wounds: insights from network pharmacology and experimental validation
Chai, L., Chen, D., Ye, L., Peng, P., Wang, H., Saleh, N. A., Al-Kenani, N. S., Guo, J., Li, Q., & Guo, L. (2025) · Frontiers in Pharmacology · doi:10.3389/fphar.2025.1528880 · Cited by 7
Self-citation
Predictions of the Biological Effects of the Main Components of Tarragon Essential Oil
Pujicic, A., Popescu, I. M., Dascălu, D., Petreuș, D. E., & Isvoran, A. (2025) · International Journal of Molecular Sciences · doi:10.3390/ijms26051860 · Cited by 7
Community Needs and Proposed Solutions for a Broadly Applicable Standard/QC Mixture for High-Resolution Mass Spectrometry-Based Non-Targeted Analysis
Fisher, C. M., Miele, M. M., & Knolhoff, A. M. (2025) · Analytical Chemistry · doi:10.1021/acs.analchem.4c05710 · Cited by 7
Aspartame and ischemic stroke: unraveling the molecular link through network toxicology and molecular docking analysis
Zhang, T., Wang, T., Yu, K., huang, C., & Bao, K. (2025) · Scientific Reports · doi:10.1038/s41598-025-08898-z · Cited by 7
Current advancement in AI-integrated drug discovery: Methods and applications
Mathur, Y., Choudhury, A., Prabha, S., Saeed, M. U., Sulaimani, M. N., Mohammad, T., & Hassan, M. I. (2025) · Biotechnology Advances · doi:10.1016/j.biotechadv.2025.108642 · Cited by 8
Artificial Intelligence for Computer-Aided Drug Discovery
Kate, A., Seth, E., Singh, A., Chakole, C. M., Chauhan, M. K., Singh, R. K., Maddalwar, S. R., & Mishra, M. S. (2023) · Drug Research · doi:10.1055/a-2076-3359 · Cited by 8
Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation
Tan, S., Wang, J., Gao, P., Xie, G., Zhang, Q., Liu, H., & Yao, X. (2023) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.3c00338 · Cited by 7
An in-silico investigation and network pharmacology based approach to explore the anti-breast-cancer potential of Tecteria coadunata (Wall.) C. Chr.
Ram, S., More-Adate, P., Tagalpallewar, A. A., Pawar, A. T., Nagar, S., & Baheti, A. M. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2252091 · Cited by 7
Exploring quality evaluation markers of Fructus Psoraleae based on chemometric analysis integrated with network pharmacology
Zhao, Y., Guo, J., Mu, Q., Liu, R., Liu, H., Xu, Y., & Li, Y. (2023) · Phytochemical Analysis · doi:10.1002/pca.3290 · Cited by 7
Scannotation: A Suspect Screening Tool for the Rapid Pre-Annotation of the Human LC-HRMS-Based Chemical Exposome
Chaker, J., Gilles, E., Monfort, C., Chevrier, C., Lennon, S., & David, A. (2023) · Environmental Science & Technology · doi:10.1021/acs.est.3c04764 · Cited by 8
Functional microRNA-targeting drug discovery by graph-based deep learning
Arshadi, A. K., Salem, M., Karner, H. M., Garcia, K., Arab, A., Yuan, J. S., & Goodarzi, H. (2024) · Patterns · doi:10.1016/j.patter.2023.100909 · Cited by 7
Inhibitory potential of furanocoumarins against cyclin dependent kinase 4 using integrated docking, molecular dynamics and ONIOM methods
Sarma, S., Dowerah, D., Basumatary, M., Phonglo, A., & Deka, R. C. (2024) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2300755 · Cited by 7
Exploring the molecular mechanism of Xuebifang in the treatment of diabetic peripheral neuropathy based on bioinformatics and network pharmacology
Hu, F., Lin, J., Xiong, L., Li, Z., Liu, W., & Zheng, Y. (2024) · Frontiers in Endocrinology · doi:10.3389/fendo.2024.1275816 · Cited by 7
3,3′-O-dimethylquercetin: A bi-functional vasodilator isolated from green propolis of the Caatinga Mimosa tenuiflora
Son, N. T., Gianibbi, B., Panti, A., Spiga, O., Bastos, J. K., & Fusi, F. (2024) · European Journal of Pharmacology · doi:10.1016/j.ejphar.2024.176400 · Cited by 7
Therapeutic Effects of Anti-Inflammatory and Anti-Oxidant Nutritional Supplementation in Retinal Ischemic Diseases
Lee, D., Fu, Z., Hellström, A., & Smith, L. E. H. (2024) · International Journal of Molecular Sciences · doi:10.3390/ijms25105503 · Cited by 7
Target-aware Molecule Generation for Drug Design Using a Chemical Language Model *Preprint
Xia, Y., Wu, K., Pan, D., Liu, R., Zhang, Y., Guo, H. J., Cui, Y., Pei, Q., Wu, L., Xie, S., et al. (2024) · bioRxiv (Cold Spring Harbor Laboratory) · doi:10.1101/2024.01.08.574635 · Cited by 7
RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS Queries
Mahjour, B. A., & Coley, C. W. (2024) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c00138 · Cited by 8
CPIExtract: A software package to collect and harmonize small molecule and protein interactionsPreprint
Sebek, M., Piras, A., Santamaría, L. P., Chenghao, S., Ispirova, G., & Menichetti, G. (2024) · bioRxiv (Cold Spring Harbor Laboratory) · doi:10.1101/2024.07.03.601957 · Cited by 7
Understanding the Gut-Heart Axis in Roemheld Syndrome: Mechanisms and Clinical Insights
Mathis, B. J., Suzuki, R., Kuroda, Y., Kato, H., & Hiramatsu, Y. (2024) · Encyclopedia · doi:10.3390/encyclopedia4040113 · Cited by 8
MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics
Chen, L., Sandonas, L. R. M., Traber, P., Dianat, A., Tverdokhleb, N., Hurevich, M., Yitzchaik, S., Gutiérrez, R., Croy, A., & Cuniberti, G. (2025) · Scientific Data · doi:10.1038/s41597-025-04616-6 · Cited by 7
Large-scale discovery and annotation of hidden substructure patterns in mass spectrometry profilesPreprint
Ortega, L. R. T., Dietrich, J., Wandy, J., Mol, H. G. J., & van der Hooft, J. J. J. (2025) · bioRxiv (Cold Spring Harbor Laboratory) · doi:10.1101/2025.06.19.659491 · Cited by 7
Machine Learning Application for Medicinal Chemistry: Colchicine Case, New Structures, and Anticancer Activity Prediction
Nowak, D., Huczyński, A., Bachorz, R. A., & Hoffmann, M. (2024) · Pharmaceuticals · doi:10.3390/ph17020173 · Cited by 6
Molecular Targets for Cannabinoids in Natural Killer Cells: Do They Modulate the Antitumor Activity?
Olivas-Aguirre, M., Gutiérrez-Iñiguez, C., Pottosin, I. I., & Dobrovinskaya, O. R. (2024) · Receptors · doi:10.3390/receptors3020007 · Cited by 6
Computer-Assisted Discovery of Salvia fruticosa Compounds With Schistosomicidal Activity
Shoko, R., & Mandivenga, F. (2024) · Bioinformatics and Biology Insights · doi:10.1177/11779322241240651 · Cited by 6
Nicotine Enantioselectively Targets Myeloid Differentiation Protein 2 and Inhibits the Toll-like Receptor 4 Signaling
Jiang, P., Zhang, C., Wang, H., Li, P., Du, X., Wang, Y., Lyukmanova, E. N., Lin, C., & Wang, X. (2024) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c00591 · Cited by 6
Unveiling the hidden potential: Above-ground parts of Paris yunnanensis Franch. Is promise as an anti-acne therapeutic beyond traditional medicinal sites
Fu, Y., Xu, H., Bao, Y., Wang, J., Liu, X., & Huang, Q. (2024) · Fitoterapia · doi:10.1016/j.fitote.2024.106179 · Cited by 6
Co-Occurring Infections in Cancer Patients Treated with Checkpoint Inhibitors Significantly Increase the Risk of Immune-Related Adverse Events
Grabska, S., Grabski, H., Makunts, T., & Abagyan, R. A. (2024) · Cancers · doi:10.3390/cancers16162820 · Cited by 6
Kaempferol inhibited invasion and metastasis of gastric cancer cells by targeting AKT/GSK3β pathway based on network pharmacology and molecular docking
Gao, X.-Q., Li, H.-L., Wang, M., Yang, C.-T., Su, R., & Shao, L. (2024) · Journal of Asian Natural Products Research · doi:10.1080/10286020.2024.2387756 · Cited by 6
Synthesis, biological activities and mechanistic studies of C20-ketone pachysandra alkaloids as anti-hepatocellular carcinoma agents
Zhao, J., Bai, J., Yu, X., Zhang, W., Zhao, C., Ye, J.-H., Wei, P., He, K., & Zou, J. (2024) · Molecular Diversity · doi:10.1007/s11030-024-10961-2 · Cited by 6
Classification of Volatile Organic Compounds by Differential Mobility Spectrometry Based on Continuity of Alpha Curves
Rauhameri, A., Robiños, A., Anttalainen, O., Salpavaara, T., Rantala, J., Surakka, V., Kallio, P. J., Vehkaoja, A. T., & Müller, P. (2024) · IEEE Access · doi:10.1109/access.2024.3453496 · Cited by 7
Triphala ameliorates cognitive deficits and anxiety via activation of the Nrf2/HO-1 axis in chronic sleep-deprived mice
Wang, W., He, M., Cai, R., Yu, S., Long, P., Zhang, Y., & Wen, X. (2024) · International Immunopharmacology · doi:10.1016/j.intimp.2024.113179 · Cited by 6
Antioxidant Activity and Hypoallergenicity of Egg Protein Matrices Containing Polyphenols from Citrus Waste
Gil, M. V., Fernández-Rivera, N., Gutiérrez-Díaz, G., Parrón‐Ballesteros, J., Pastor‐Vargas, C., Betancor, D., Nieto, C. T., & Cintas, P. (2024) · Antioxidants · doi:10.3390/antiox13101154 · Cited by 6
Exploring novel natural compound-based therapies for Duchenne muscular dystrophy management: insights from network pharmacology, QSAR modeling, molecular dynamics, and free energy calculations
Saeed, M., Haque, A., Shoaib, A., & Rizvi, S. M. D. (2024) · Frontiers in Pharmacology · doi:10.3389/fphar.2024.1395014 · Cited by 6
An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications
Petrov, K., & Bender, A. (2024) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c01314 · Cited by 6
Comprehensive utilization of in silico approach and in vitro experiment to unveil the molecular mechanisms of mono (2-ethylhexyl) phthalate-induced lung adenocarcinoma
Wang, W., Li, J., & Qie, X. (2024) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2024.107947 · Cited by 6
Network Pharmacology and Molecular Docking Reveal Anti-Asthmatic Potential of Zephyranthes rosea Lindl. in an Ovalbumin-Induced Asthma Model
Ali, A., Rasheed, H. M., Ansari, S. A., Ansari, S. A., & Alkahtani, H. M. (2024) · Pharmaceuticals · doi:10.3390/ph17111558 · Cited by 6
Chemical exposomics in biobanked plasma samples and associations with breast cancer risk factors
Edlund, J., Sdougkou, K., Papazian, S., Wu, W., Martin, J. W., & Harlid, S. (2024) · Journal of Exposure Science & Environmental Epidemiology · doi:10.1038/s41370-024-00736-0 · Cited by 6
High-throughput screening of natural antiviral drug candidates against white spot syndrome virus targeting VP28 in Penaeus monodon: Computational drug design approaches
Tusar, M. T. T., Hossen, Z., Gazi, H. R., Haq, N., Jubayer, A.-A., Islam, M. M., Lisa, A. K., Sikdar, B., & Haque, M. E. (2024) · Journal of Genetic Engineering and Biotechnology · doi:10.1016/j.jgeb.2024.100455 · Cited by 6
3D molecular generation models expand chemical space exploration in drug design
Xiang, Y.-T., Huang, G.-Y., Shi, X.-X., Hao, G., & Yang, G. (2024) · Drug Discovery Today · doi:10.1016/j.drudis.2024.104282 · Cited by 7
Structural and catalytic insights into MhpB: A dioxygenase enzyme for degrading catecholic pollutants
Xu, D., Xu, M., Wu, M., Wang, Y., Cheng, X., Jiang, W., Zheng, D., Omar, A. H., Cheng, Y., Li, A., et al. (2025) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2025.137431 · Cited by 6
Investigating the role and mechanisms of bisphenol compounds in premature ovarian insufficiency using computational biology and bioinformatics
Kong, D., Nie, Y., He, H., & Guo, H. (2025) · Ecotoxicology and Environmental Safety · doi:10.1016/j.ecoenv.2025.117789 · Cited by 6
Exploring Echinacea angustifolia for anti-viral compounds against Zika virus RNA-dependent RNA polymerase: a computational study
El-Daly, M. M., Bajrai, L. H., Alandijany, T. A., Alsaady, I., Gattan, H. S., Alhamdan, M. M., Dwivedi, V. D., & Azhar, E. I. (2025) · Scientific Reports · doi:10.1038/s41598-025-88481-8 · Cited by 6
Revitalizing Recovery: Unveiling the Potential of Apigenin and Related Flavonoids in Long COVID-19 Therapy Through Molecular Dynamics Simulation
Muchtaridi, M., Prasetiawati, R., Alawiah, S. A., Salsabila, S., Fakih, T. M., Nuwarda, R. F., & Ikram, N. K. K. (2025) · Applied Sciences · doi:10.3390/app15031493 · Cited by 7
Unbounded bees: A systematic review and meta-analysis investigating pesticide contamination in Brazilian bees and hive products
Costa, A. L. G., Brito, J. C. M., Almeida, M. O., Gomes, M. P., & Calaça, P. (2025) · Journal of Hazardous Materials Advances · doi:10.1016/j.hazadv.2025.100632 · Cited by 7
Exploring the potential antidepressant mechanisms of ibuprofen and celecoxib based on network pharmacology and molecular docking
Zhang, Q., Yang, L., Li, C., Zhang, Y., Li, R., Jia, F., Wang, L., Ma, X., Yao, K., Tian, H., et al. (2025) · Journal of Affective Disorders · doi:10.1016/j.jad.2025.02.053 · Cited by 6

Authors: Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., Li, Q., Shoemaker, B. A., Thiessen, P. A., Yu, B., Zaslavsky, L., Zhang, J., & Bolton, E. E.
Affiliations: National Institutes of Health (US)
National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services , Bethesda , MD, 20894, USA
Corresponding author: Bolton, Evan E
ORCID: Kim, Sunghwan
Chen, Jie
Cheng, Tiejun
Gindulyte, Asta
He, Jia
He, Siqian
Li, Qingliang
Shoemaker, Benjamin A
Thiessen, Paul A
Yu, Bo
Zaslavsky, Leonid
Zhang, Jian
Bolton, Evan E
Venue: Nucleic Acids Research
Publisher: Oxford University Press (OUP)
Published: 2022-10-28
Volume: 51
Issue: D1
Pages: D1373-D1380
ISSN: 0305-1048 (ISSN-L)
1362-4962
DOI: 10.1093/nar/gkac956
PMC: PMC9825602
OpenAlex: W4307468223
Cited by: 3,443
References: 58
Citations by year: 2026: 811 · 2025: 1150 · 2024: 1094 · 2023: 379 · 2022: 2
FWCI: 356.78
Type: journal article
Language: en
Open access: gold
doi.org
Licence: other-oa
Locations: Nucleic Acids Research (publishedVersion, other-oa)
PubMed Central (publishedVersion)
PubMed (publishedVersion)
Funders: National Center for Biotechnology Information of the National Library of Medicine
Topics: Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Health Sciences › Medicine › Health Informatics › Biomedical Text Mining and Ontologies
Physical Sciences › Computer Science › Information Systems › Research Data Management Practices
Keywords: PubChem, chemical information resources, patent information
MeSH terms: Cheminformatics, Biological Assay, Proteins, Drug Discovery, Databases, Chemical

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

PubChem 2023 update

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Self-check

Citations

Cites

Cited by

Related

Metadata

Record

About these checks