Search Results - "Cheminformatics"

Cheminformatics-driven discovery of natural isoquinoline alkaloid inhibitors of Beta-secretase I for Alzheimer's management.

Authors: Ahmad I Waheed S Alotaibi BS et al.

Source: PloS one [PLoS One] 2026 Mar 02; Vol. 21 (3), pp. e0343717. Date of Electronic Publication: 2026 Mar 02 (Print Publication: 2026).

Publication Type: Journal Article

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

MMPCS: multi-view molecular pretraining based on consistency information and specific information.

Authors: Xie C Song Y He S et al.

Source: Bioinformatics (Oxford, England) [Bioinformatics] 2026 Jan 03; Vol. 42 (2).

Publication Type: Journal Article

Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 9808944 Publication Model: Print Cited Medium: Internet ISSN: 1367-4811 (Electronic) Linking ISSN: 13674803 NLM ISO Abbreviation: Bioinformatics Subsets: MEDLINE

Cheminformatics analysis, machine learning-based QSAR model building and virtual screening: identification of dual ROCK1 and TGFBR1 inhibitors for the treatment of cancer metastasis.

Authors: Kalita B Coumar MS

Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109428. Date of Electronic Publication: 2026 Apr 28.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE

CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis.

Authors: Slocombe L Millsaps C Shahjahan MR et al.

Source: ACS synthetic biology [ACS Synth Biol] 2026 Jun 19; Vol. 15 (6), pp. 2684-2692. Date of Electronic Publication: 2026 May 28.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101575075 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2161-5063 (Electronic) Linking ISSN: 21615063 NLM ISO Abbreviation: ACS Synth Biol Subsets: MEDLINE

Chemical Motifs Associated with FAERS-Derived Severe Cutaneous Adverse Reaction Disproportionality Signals: An Interpretable Pharmacovigilance-Driven Cheminformatics Study.

Authors: Uesawa Y Inden K Asada M

Source: International journal of molecular sciences [Int J Mol Sci] 2026 Jun 03; Vol. 27 (11). Date of Electronic Publication: 2026 Jun 03.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

Integrated pragmatic approach of bioinformatics and cheminformatics for tracking the fecal pollution in an urban marine environment.

Authors: Fulke AB Ratanpal S

Source: Environmental monitoring and assessment [Environ Monit Assess] 2026 May 18; Vol. 198 (6). Date of Electronic Publication: 2026 May 18.

Publication Type: Journal Article; Review

Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8508350 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-2959 (Electronic) Linking ISSN: 01676369 NLM ISO Abbreviation: Environ Monit Assess Subsets: MEDLINE

A bibliometric analysis of the Cheminformatics/QSAR literature (2000-2023) for predictive modeling in data science using the SCOPUS database.

Authors: Banerjee A Roy K Gramatica P

Source: Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 3703-3715. Date of Electronic Publication: 2024 Dec 05.

Publication Type: Journal Article; Review

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

Identification of persistent substructures in transformation products with zebrafish embryos using cheminformatics and a suspect screening approach.

Authors: Chirsir P Cordero-Maldonado ML Carlier MP et al.

Source: Environmental science. Processes & impacts [Environ Sci Process Impacts] 2026 May 27; Vol. 28 (5), pp. 1584-1602. Date of Electronic Publication: 2026 May 27.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101601576 Publication Model: Electronic Cited Medium: Internet ISSN: 2050-7895 (Electronic) Linking ISSN: 20507887 NLM ISO Abbreviation: Environ Sci Process Impacts Subsets: MEDLINE

Deciphering Zinc Binding Groups through Systematic Modeling and Cheminformatic Analysis.

Authors: Xiong G Xiao Z

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 May 11; Vol. 66 (9), pp. 5495-5507. Date of Electronic Publication: 2026 Apr 26.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Molecular Modeling and Chemoinformatics in Ukraine.

Authors: Volochnyuk DM Ryabukhin SV

Source: Molecular informatics [Mol Inform] 2026 May; Vol. 45 (5), pp. e70034.

Publication Type: Editorial; Introductory Journal Article

Journal Info: Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 101529315 Publication Model: Print Cited Medium: Internet ISSN: 1868-1751 (Electronic) Linking ISSN: 18681743 NLM ISO Abbreviation: Mol Inform Subsets: MEDLINE

Ensemble techniques for predictive modeling of leishmanial activity via molecular fingerprints.

Authors: Nalband S Kiratkar P Gupta M et al.

Source: BMC medical informatics and decision making [BMC Med Inform Decis Mak] 2025 Oct 14; Vol. 25 (1), pp. 378. Date of Electronic Publication: 2025 Oct 14.

Publication Type: Journal Article

Journal Info: Publisher: BioMed Central Country of Publication: England NLM ID: 101088682 Publication Model: Electronic Cited Medium: Internet ISSN: 1472-6947 (Electronic) Linking ISSN: 14726947 NLM ISO Abbreviation: BMC Med Inform Decis Mak Subsets: MEDLINE

Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy.

Authors: Tabassum N Hossan ME Islam MM et al.

Source: PloS one [PLoS One] 2025 Sep 03; Vol. 20 (9), pp. e0331438. Date of Electronic Publication: 2025 Sep 03 (Print Publication: 2025).

Publication Type: Journal Article

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Synthesis, characterization and larvicidal studies of ethyl 3-benzoyl-7-(piperidin-1-yl)indolizine-1-carboxylate analogues against Anopheles arabiensis and cheminformatics approaches.

Authors: Shende SU Al-Shar'i NA Saini SM et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2025 Sep; Vol. 43 (15), pp. 8142-8154. Date of Electronic Publication: 2024 Feb 05.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Machine learning and cheminformatics-based Identification of lichen-derived compounds targeting mutant PBP4^R200L in Staphylococcus aureus.

Authors: Mathpal S Joshi T Priyamvada P et al.

Source: Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 3345-3370. Date of Electronic Publication: 2025 Feb 15.

Publication Type: Journal Article

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

HDAC3_VS_assistant: cheminformatics-driven discovery of histone deacetylase 3 inhibitors.

Authors: Tinkov OV Grigorev VY

Source: Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 3165-3187. Date of Electronic Publication: 2024 Dec 23.

Publication Type: Journal Article

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

In silico prioritization and cheminformatics identify structurally diverse small-molecule inhibitors of Lassa virus glycoprotein-mediated membrane fusion.

Authors: Close BJ La Rosa B Ong C et al.

Source: SLAS discovery : advancing life sciences R & D [SLAS Discov] 2026 Sep; Vol. 42, pp. 100319. Date of Electronic Publication: 2026 Jun 12.

Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't

Journal Info: Publisher: SAGE Publications Country of Publication: United States NLM ID: 101697563 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2472-5560 (Electronic) Linking ISSN: 24725552 NLM ISO Abbreviation: SLAS Discov Subsets: MEDLINE

Peptide cheminformatics tools: making computational tasks accessible in peptide drug discovery.

Authors: Erckes V Abderrahmane M Jusot M et al.

Source: Drug discovery today [Drug Discov Today] 2026 Mar; Vol. 31 (2), pp. 104612. Date of Electronic Publication: 2026 Jan 21.

Publication Type: Journal Article; Review

Journal Info: Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 9604391 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1878-5832 (Electronic) Linking ISSN: 13596446 NLM ISO Abbreviation: Drug Discov Today Subsets: MEDLINE

Comprehending interaction mechanism of natural actives of Colchicum autumnale L. for rheumatoid arthritis using integrative chemoinformatic approaches.

Authors: H S S V G T M N et al.

Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2025 Jul; Vol. 43 (10), pp. 4865-4884. Date of Electronic Publication: 2023 Dec 20.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches.

Authors: Akash S Sultana S Islam MN et al.

Source: Cell biochemistry and biophysics [Cell Biochem Biophys] 2025 Jun; Vol. 83 (2), pp. 2067-2088. Date of Electronic Publication: 2024 Dec 03.

Publication Type: Journal Article

Journal Info: Publisher: Humana Press Country of Publication: United States NLM ID: 9701934 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1559-0283 (Electronic) Linking ISSN: 10859195 NLM ISO Abbreviation: Cell Biochem Biophys Subsets: MEDLINE

Exploring Biophysical and Chemoinformatics Approaches for Interactions of Ionic Liquids With Hemoglobin, DNA, BSA, and HSA.

Authors: Sangeeta Mehra K Sarkar A et al.

Source: Chemistry & biodiversity [Chem Biodivers] 2025 Jun; Vol. 22 (6), pp. e202402781. Date of Electronic Publication: 2025 Feb 16.

Publication Type: Journal Article; Review

Journal Info: Publisher: Verlag Helvetica Chimica Acta Country of Publication: Switzerland NLM ID: 101197449 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1612-1880 (Electronic) Linking ISSN: 16121872 NLM ISO Abbreviation: Chem Biodivers Subsets: MEDLINE