Search Results - "Cheminformatics"

Ring systems in medicinal chemistry: A cheminformatics analysis of ring popularity in drug discovery over time.

Authors: Ertl P Altmann E Wilcken R

Source: European journal of medicinal chemistry [Eur J Med Chem] 2025 Dec 15; Vol. 300, pp. 118178. Date of Electronic Publication: 2025 Sep 18.

Publication Type: Journal Article; Review

Journal Info: Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE

MeSH Terms: Drug Discovery* , Chemistry, Pharmaceutical* , Cheminformatics* , Heterocyclic Compounds*/chemistry , Heterocyclic Compounds*/chemical synthesis, Humans ; Molecular Structure

Exploiting PubChem and other public databases for virtual screening in 2025: what are the latest trends?

Authors: Marbán-González A Ramírez-Cid V Cristóbal-Ramírez A et al.

Source: Expert opinion on drug discovery [Expert Opin Drug Discov] 2025 Nov; Vol. 20 (11), pp. 1387-1403. Date of Electronic Publication: 2025 Sep 15.

Publication Type: Journal Article; Review

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 101295755 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1746-045X (Electronic) Linking ISSN: 17460441 NLM ISO Abbreviation: Expert Opin Drug Discov Subsets: MEDLINE

MeSH Terms: Drug Discovery*/methods , Cheminformatics*/methods , Databases, Chemical*, Humans ; Data Mining/methods ; Drug Design

Molecular mechanisms of Lobeline-mediated inhibition of lysozyme amyloidogenesis: A synergistic approach using biophysical and cheminformatics techniques.

Authors: Rupreo V Saha R Bhattacharyya J et al.

Source: Biophysical chemistry [Biophys Chem] 2025 Nov; Vol. 326, pp. 107502. Date of Electronic Publication: 2025 Jul 24.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4200 (Electronic) Linking ISSN: 03014622 NLM ISO Abbreviation: Biophys Chem Subsets: MEDLINE

MeSH Terms: Muramidase*/metabolism , Muramidase*/chemistry , Muramidase*/antagonists & inhibitors , Amyloid*/metabolism , Amyloid*/antagonists & inhibitors , Amyloid*/chemistry , Cheminformatics*, Molecular Docking Simulation

Leveraging open cheminformatics tools for non-targeted metabolomics analysis of C. elegans: a workflow comparison and application to strains related to xenobiotic metabolism and neurodegeneration.

Authors: Frigerio G Lai Y Schymanski EL et al.

Source: Analytical and bioanalytical chemistry [Anal Bioanal Chem] 2025 Nov; Vol. 417 (27), pp. 6089-6106. Date of Electronic Publication: 2025 Aug 08.

Publication Type: Journal Article; Comparative Study

Journal Info: Publisher: Springer-Verlag Country of Publication: Germany NLM ID: 101134327 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1618-2650 (Electronic) Linking ISSN: 16182642 NLM ISO Abbreviation: Anal Bioanal Chem Subsets: MEDLINE

MeSH Terms: Caenorhabditis elegans*/metabolism , Metabolomics*/methods , Xenobiotics*/metabolism , Cheminformatics*/methods , Neurodegenerative Diseases*/metabolism, Animals ; Tandem Mass Spectrometry/methods ; Workflow ; Chromatography, Liquid/methods ; Metabolome

Using a Novel Consensus-Based Chemoinformatics Approach to Predict ADMET Properties and Druglikeness of Tyrosine Kinase Inhibitors.

Authors: Mavridis E Hadjipavlou-Litina D

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Oct 20; Vol. 26 (20). Date of Electronic Publication: 2025 Oct 20.

Publication Type: Journal Article; Review

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

MeSH Terms: Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/pharmacokinetics , Protein Kinase Inhibitors*/pharmacology , Cheminformatics*/methods , Protein-Tyrosine Kinases*/antagonists & inhibitors , Protein-Tyrosine Kinases*/metabolism , Protein-Tyrosine Kinases*/chemistry , Drug Discovery*/methods, Humans ; Molecular Docking Simulation ; Computer Simulation ; Tyrosine Kinase Inhibitors

Enhanced Chemical Reaction Mining through Combined Model Adaptation and Prompt Engineering.

Authors: Kumari M Garg P

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Oct 13; Vol. 65 (19), pp. 10348-10363. Date of Electronic Publication: 2025 Sep 17.

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

MeSH Terms: Data Mining*/methods , Cheminformatics*/methods

Toward Explainable Carcinogenicity Prediction: An Integrated Cheminformatics Approach and Consensus Framework for Possibly Carcinogenic Chemicals.

Authors: Duy HA Srisongkram T

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Oct 13; Vol. 65 (19), pp. 10194-10220. Date of Electronic Publication: 2025 Sep 12.

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

MeSH Terms: Carcinogens*/chemistry , Carcinogens*/toxicity , Cheminformatics*/methods, Humans ; Machine Learning ; Carcinogenicity Tests ; Consensus

Bridging cheminformatics and water emergency response: An interpretable machine learning approach accelerates natural algaecide discovery.

Authors: Tang T Xu C Zuo Z et al.

Source: Water research [Water Res] 2026 Jan 01; Vol. 288 (Pt B), pp. 124739. Date of Electronic Publication: 2025 Oct 10.

Publication Type: Journal Article

Journal Info: Publisher: Pergamon Press Country of Publication: England NLM ID: 0105072 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-2448 (Electronic) Linking ISSN: 00431354 NLM ISO Abbreviation: Water Res Subsets: MEDLINE

MeSH Terms: Machine Learning* , Cheminformatics* , Harmful Algal Bloom*/drug effects, Microcystis/drug effects

A cheminformatics workflow for higher-throughput modeling of chemical exposures from biosolids.

Authors: Kruse PM Ring CL

Source: Toxicological sciences : an official journal of the Society of Toxicology [Toxicol Sci] 2025 Sep 01; Vol. 207 (1), pp. 126-138.

Publication Type: Journal Article

Journal Info: Publisher: Oxford University Press Country of Publication: United States NLM ID: 9805461 Publication Model: Print Cited Medium: Internet ISSN: 1096-0929 (Electronic) Linking ISSN: 10960929 NLM ISO Abbreviation: Toxicol Sci Subsets: MEDLINE

MeSH Terms: Sewage*/chemistry , Cheminformatics*/methods , High-Throughput Screening Assays* , Environmental Exposure*, Workflow ; Humans ; United States Environmental Protection Agency ; United States ; Risk Assessment ; Software

Exploring the Therapeutic Potential of Ar-tur in Alzheimer Disease: A Cheminformatics, Pharmacokinetics, and System Pharmacology Approach.

Authors: Don Bosco RB Selvan Christyraj JRS Anandharaj JL et al.

Source: ACS chemical neuroscience [ACS Chem Neurosci] 2025 Aug 06; Vol. 16 (15), pp. 2854-2871. Date of Electronic Publication: 2025 Jul 24.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101525337 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7193 (Electronic) Linking ISSN: 19487193 NLM ISO Abbreviation: ACS Chem Neurosci Subsets: MEDLINE

MeSH Terms: Alzheimer Disease*/drug therapy , Alzheimer Disease*/metabolism , Cheminformatics*/methods, Humans ; Molecular Docking Simulation

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

MeSH Terms: Bibliometrics* , Quantitative Structure-Activity Relationship* , Cheminformatics* , Data Science*, Databases, Factual

Can Reasoning Power Significantly Improve the Knowledge of Large Language Models for Chemistry?─Based on Conversations with LLMs.

Authors: Cui DX Long SY Tang YX et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Sep 22; Vol. 65 (18), pp. 9516-9527. Date of Electronic Publication: 2025 Aug 25.

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

MeSH Terms: Cheminformatics*/methods , Language*, Large Language Models

Precedent Finder: Locating Pareto-Optimal Reactions.

Authors: Bauer CA Kogej T Genheden S et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Sep 22; Vol. 65 (18), pp. 9378-9382. Date of Electronic Publication: 2025 Sep 10.

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

MeSH Terms: Cheminformatics*/methods , Software*, Databases, Chemical

SmartChemist─Simplifying Communication About Organic Chemical Structures.

Authors: Gutermuth T Penner P Sieg J et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Sep 08; Vol. 65 (17), pp. 9075-9081. Date of Electronic Publication: 2025 Jun 09.

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

MeSH Terms: Organic Chemicals*/chemistry , Cheminformatics*/methods , Software*, Molecular Structure ; Internet ; Databases, Chemical

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

MeSH Terms: Colorectal Neoplasms*/drug therapy , Phytochemicals*/chemistry , Phytochemicals*/pharmacology , Phytochemicals*/therapeutic use , Cyclin-Dependent Kinase 2*/antagonists & inhibitors , Cyclin-Dependent Kinase 2*/metabolism , Cyclin-Dependent Kinase 2*/chemistry , Protein Kinase Inhibitors*/pharmacology , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/therapeutic use , Cheminformatics*/methods, Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Structure-Activity Relationship

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

MeSH Terms: Anopheles*/drug effects , Insecticides*/pharmacology , Insecticides*/chemical synthesis , Insecticides*/chemistry , Indolizines*/chemistry , Indolizines*/pharmacology , Indolizines*/chemical synthesis , Cheminformatics*, Animals ; Larva/drug effects ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Structure-Activity Relationship ; Molecular Structure

In Search of the Perfect Composite Material-A Chemoinformatics Approach Towards the Easier Handling of Dental Materials.

Authors: Eichenlaub J Baran K Urbański K et al.

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Aug 26; Vol. 26 (17). Date of Electronic Publication: 2025 Aug 26.

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

MeSH Terms: Dental Materials*/chemistry , Composite Resins*/chemistry , Cheminformatics*/methods, Quantitative Structure-Activity Relationship ; Surface Tension

AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison.

Authors: Liu X Swaminathan S Zubarev D et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Aug 25; Vol. 65 (16), pp. 8593-8602. Date of Electronic Publication: 2025 Aug 06.

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

MeSH Terms: Software* , Cheminformatics*/methods, Molecular Structure ; Structure-Activity Relationship

Expert-Guided Substructure Information Bottleneck for Molecular Property Prediction.

Authors: Jiang T Yao Q Wang Z et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Aug 11; Vol. 65 (15), pp. 7887-7900. Date of Electronic Publication: 2025 Jul 23.

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

MeSH Terms: Cheminformatics*/methods, Machine Learning

Representation of Molecules by Sequences of Instructions.

Authors: Thurnhofer-Hemsi K García-Aguilar I Fernández-Rodriguez JD et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Aug 11; Vol. 65 (15), pp. 7936-7955. Date of Electronic Publication: 2025 Jul 28.

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

MeSH Terms: Cheminformatics*/methods, Deep Learning