Search Results - "Quantitative Structure-Activity"

Application of (quantitative) structure-activity relationship models for screening of sea-dumped munition and related chemicals detected in environmental samples.

Authors: Barbosa JA Janssen CR Lee H et al.

Source: Environmental toxicology and chemistry [Environ Toxicol Chem] 2025 Dec 01; Vol. 44 (12), pp. 3546-3557.

Publication Type: Journal Article

Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 8308958 Publication Model: Print Cited Medium: Internet ISSN: 1552-8618 (Electronic) Linking ISSN: 07307268 NLM ISO Abbreviation: Environ Toxicol Chem Subsets: MEDLINE

MeSH Terms: Explosive Agents*/analysis , Explosive Agents*/toxicity , Explosive Agents*/chemistry , Quantitative Structure-Activity Relationship* , Water Pollutants, Chemical*/analysis , Water Pollutants, Chemical*/chemistry , Water Pollutants, Chemical*/toxicity , Environmental Monitoring*

Beyond QSARs: Quantitative Knowledge-Activity Relationships (QKARs) for enhanced drug toxicity prediction.

Authors: Li T Qu Y Chen A et al.

Source: Toxicological sciences : an official journal of the Society of Toxicology [Toxicol Sci] 2025 Dec 01; Vol. 208 (2), pp. 269-278.

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: Quantitative Structure-Activity Relationship* , Chemical and Drug Induced Liver Injury*/etiology , Drug-Related Side Effects and Adverse Reactions*, Machine Learning ; Humans ; Risk Assessment ; Cardiotoxicity ; Algorithms ; Knowledge Bases ; Artificial Intelligence

A Machine Learning-Empowered Quantitative Structure-Activity Relationship Model for Predicting the Plasma Half-life of Drugs in Dogs.

Authors: Wu X Wu PY Chou WC et al.

Source: The AAPS journal [AAPS J] 2025 Nov 18; Vol. 28 (1), pp. 22. Date of Electronic Publication: 2025 Nov 18.

Publication Type: Journal Article

Journal Info: Publisher: American Association of Pharmaceutical Scientists Country of Publication: United States NLM ID: 101223209 Publication Model: Electronic Cited Medium: Internet ISSN: 1550-7416 (Electronic) Linking ISSN: 15507416 NLM ISO Abbreviation: AAPS J Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Machine Learning* , Models, Biological*, Animals ; Dogs ; Half-Life ; Pharmaceutical Preparations/blood

3d electron cloud descriptors for enhanced QSAR modeling of anti-colorectal cancer compounds.

Authors: Li J Gu R Du S et al.

Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2025 Oct 24; Vol. 39 (2), pp. 98. Date of Electronic Publication: 2025 Oct 24.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Antineoplastic Agents*/chemistry , Antineoplastic Agents*/pharmacology , Colorectal Neoplasms*/drug therapy, Humans ; Electrons ; Machine Learning ; Density Functional Theory ; Models, Molecular

Reassessing SHAP-based interpretations in QSAR: Model-centric limits and unsupervised alternatives for fluorocarbon inhalation toxicity.

Authors: Takefuji Y; Faculty of Data Science, Musashino University, 3-3-3 Ariake Koto-ku, Tokyo, 135-8181, Japan. Electronic address: takefuji@keio.jp.

Source: Environmental research [Environ Res] 2025 Dec 15; Vol. 287, pp. 123125. Date of Electronic Publication: 2025 Oct 16.

Publication Type: Journal Article; Letter

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0147621 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-0953 (Electronic) Linking ISSN: 00139351 NLM ISO Abbreviation: Environ Res Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Fluorocarbons*/toxicity , Fluorocarbons*/chemistry , Inhalation Exposure* , Air Pollutants*/toxicity , Air Pollutants*/chemistry

Chalcone analog-based 5-reductase 1 inhibition in neurosteroidogenesis: Mechanistic insights from integrated SPR binding, enzyme kinetics, 3D-QSAR, and docking.

Authors: Ding C Huang Y Lian H et al.

Source: Bioorganic chemistry [Bioorg Chem] 2025 Dec; Vol. 167, pp. 109261. Date of Electronic Publication: 2025 Nov 16.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 1303703 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1090-2120 (Electronic) Linking ISSN: 00452068 NLM ISO Abbreviation: Bioorg Chem Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Chalcones*/chemistry , Chalcones*/pharmacology , Neurosteroids* , 5-alpha Reductase Inhibitors*/pharmacology , 5-alpha Reductase Inhibitors*/chemistry , 5-alpha Reductase Inhibitors*/chemical synthesis , Chalcone*/chemistry , Chalcone*/pharmacology , Chalcone*/analogs & derivatives , 3-Oxo-5-alpha-Steroid 4-Dehydrogenase*/metabolism, Molecular Docking Simulation ; Humans ; Rats ; Animals ; Molecular Structure ; Kinetics ; Surface Plasmon Resonance ; Dose-Response Relationship, Drug

Discovery of novel A 2A R antagonist via 3D-QSAR pharmacophore modeling: neuroprotective effects in 6-OHDA-induced SH-SY5Y cells and haloperidol-induced Parkinsonism in C57 bl/6 mice.

Authors: Singh A Prakash A Mishra J et al.

Source: Molecular diversity [Mol Divers] 2025 Dec; Vol. 29 (6), pp. 5925-5953. Date of Electronic Publication: 2025 Feb 03.

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

MeSH Terms: Quantitative Structure-Activity Relationship* , Neuroprotective Agents*/pharmacology , Neuroprotective Agents*/chemistry , Neuroprotective Agents*/therapeutic use , Adenosine A2 Receptor Antagonists*/pharmacology , Adenosine A2 Receptor Antagonists*/chemistry , Adenosine A2 Receptor Antagonists*/therapeutic use , Receptor, Adenosine A2A*/metabolism , Receptor, Adenosine A2A*/chemistry , Parkinsonian Disorders*/drug therapy , Parkinsonian Disorders*/chemically induced , Parkinsonian Disorders*/metabolism, Humans ; Animals ; Haloperidol ; Mice ; Oxidopamine ; Molecular Docking Simulation ; Cell Line, Tumor ; Mice, Inbred C57BL ; Drug Discovery ; Male ; Pharmacophore

A graph-theoretical approach to characterizing anaesthetic agents using topological indices and QSPR models.

Authors: Manuel M A P

Source: Computational biology and chemistry [Comput Biol Chem] 2025 Dec; Vol. 119, pp. 108544. Date of Electronic Publication: 2025 Jun 27.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

MeSH Terms: Anesthetics*/chemistry , Quantitative Structure-Activity Relationship*, Molecular Structure ; Humans

Synthesis, DFT study, in silico ADMET evaluation, molecular docking, and QSAR analysis of new anti-tuberculosis drugs derived from 2-hydroxybenzohydrazide derivatives.

Authors: Hassanien AE Elsherbiny G Abdelfattah GM et al.

Source: Molecular diversity [Mol Divers] 2025 Dec; Vol. 29 (6), pp. 6343-6362. Date of Electronic Publication: 2025 Mar 01.

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

MeSH Terms: Antitubercular Agents*/chemistry , Antitubercular Agents*/chemical synthesis , Antitubercular Agents*/pharmacology , Antitubercular Agents*/pharmacokinetics , Quantitative Structure-Activity Relationship* , Molecular Docking Simulation* , Hydrazines*/chemistry , Hydrazines*/pharmacology , Hydrazines*/chemical synthesis, Mycobacterium tuberculosis/drug effects ; Mycobacterium tuberculosis/enzymology ; Density Functional Theory ; Bacterial Proteins/metabolism ; Bacterial Proteins/chemistry ; Bacterial Proteins/antagonists & inhibitors ; Oxidoreductases/metabolism ; Oxidoreductases/chemistry

In silico design of endothelin receptor antagonists using Monte Carlo-based QSAR modeling, molecular docking, and ADME profiling.

Authors: Marinković M Nikolić N Nikolić T et al.

Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Dec; Vol. 141, pp. 109155. Date of Electronic Publication: 2025 Aug 20.

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

MeSH Terms: Quantitative Structure-Activity Relationship* , Molecular Docking Simulation* , Endothelin Receptor Antagonists*/chemistry , Endothelin Receptor Antagonists*/pharmacology , Drug Design*, Monte Carlo Method ; Humans ; Endothelin-1/chemistry ; Protein Binding

Quantitative Structure-activity Relationship-based Neural Network Model in Screening Potential Inhibitors from Brown Algae against RelA in Oral Squamous Cell Carcinoma.

Authors: Alqarni A Hosmani J Alassiri S et al.

Source: International dental journal [Int Dent J] 2025 Dec; Vol. 75 (6), pp. 103890. Date of Electronic Publication: 2025 Sep 03.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 0374714 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1875-595X (Electronic) Linking ISSN: 00206539 NLM ISO Abbreviation: Int Dent J Subsets: MEDLINE

MeSH Terms: Neural Networks, Computer* , Quantitative Structure-Activity Relationship* , Mouth Neoplasms*/drug therapy , Carcinoma, Squamous Cell*/drug therapy , Transcription Factor RelA*/antagonists & inhibitors , Phaeophyceae*/chemistry, Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation

QSAR model for pesticide toxicity in bioluminescent Vibrio qinghaiensis sp.-Q67.

Authors: Xu YQ Liu SS Li X et al.

Source: Environmental research [Environ Res] 2025 Dec 01; Vol. 286 (Pt 2), pp. 122848. Date of Electronic Publication: 2025 Sep 12.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0147621 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-0953 (Electronic) Linking ISSN: 00139351 NLM ISO Abbreviation: Environ Res Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Vibrio*/drug effects , Pesticides*/toxicity , Pesticides*/chemistry

QSPR analysis of anti-HIV drugs using neighborhood degree sum-based topological indices.

Authors: Sivaranjani A Radha S

Source: The European physical journal. E, Soft matter [Eur Phys J E Soft Matter] 2025 Nov 24; Vol. 48 (10-12), pp. 68. Date of Electronic Publication: 2025 Nov 24.

Publication Type: Journal Article

Journal Info: Publisher: EDP Sciences Country of Publication: France NLM ID: 101126530 Publication Model: Electronic Cited Medium: Internet ISSN: 1292-895X (Electronic) Linking ISSN: 12928941 NLM ISO Abbreviation: Eur Phys J E Soft Matter Subsets: MEDLINE

MeSH Terms: Anti-HIV Agents*/chemistry , Anti-HIV Agents*/pharmacology , Quantitative Structure-Activity Relationship*, Linear Models

The Use of DeepQSAR Models for the Discovery of Peptides with Enhanced Antimicrobial and Antibiofilm Potential.

Authors: You J Mslati H Haney EF et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Nov 24; Vol. 65 (22), pp. 12608-12618. Date of Electronic Publication: 2025 Nov 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: Quantitative Structure-Activity Relationship* , Antimicrobial Peptides*/pharmacology , Antimicrobial Peptides*/chemistry , Biofilms*/drug effects , Drug Discovery*/methods , Deep Learning* , Anti-Bacterial Agents*/pharmacology , Anti-Bacterial Agents*/chemistry, Microbial Sensitivity Tests

TOPSIS based multi criteria QSPR modeling of antibiotics using graph theoretic indices.

Authors: Hashem AF Hanif MF Shafiq A et al.

Source: Scientific reports [Sci Rep] 2025 Nov 19; Vol. 15 (1), pp. 40658. Date of Electronic Publication: 2025 Nov 19.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

MeSH Terms: Anti-Bacterial Agents*/chemistry , Anti-Bacterial Agents*/pharmacology , Quantitative Structure-Activity Relationship*, Drug Discovery/methods ; Algorithms

QSAR-based prediction of acute inhalation toxicity and SHAP interpretability analysis of fluorocarbon environmental-friendly insulating gases.

Authors: Ye F Xiao F Zhan A et al.

Source: Environmental research [Environ Res] 2025 Nov 15; Vol. 285 (Pt 1), pp. 122340. Date of Electronic Publication: 2025 Jul 11.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0147621 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-0953 (Electronic) Linking ISSN: 00139351 NLM ISO Abbreviation: Environ Res Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Fluorocarbons*/toxicity , Fluorocarbons*/chemistry , Gases*/toxicity , Gases*/chemistry , Air Pollutants*/toxicity , Air Pollutants*/chemistry, Animals ; Inhalation Exposure

A QSPR study of coronary artery disease drugs using eccentricity-based indices.

Authors: Iqbal N Akhter S Alraih AM et al.

Source: Scientific reports [Sci Rep] 2025 Nov 11; Vol. 15 (1), pp. 39450. Date of Electronic Publication: 2025 Nov 11.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

MeSH Terms: Coronary Artery Disease*/drug therapy , Quantitative Structure-Activity Relationship* , Cardiovascular Agents*/chemistry , Cardiovascular Agents*/therapeutic use, Humans

Integrated machine learning-driven QSAR modelling and systems biology approach for the identification of potential SARS-CoV-2 3CLpro inhibitors.

Authors: Manaithiya A Bhowmik R Ray R et al.

Source: SAR and QSAR in environmental research [SAR QSAR Environ Res] 2025 Nov; Vol. 36 (11), pp. 1041-1079. Date of Electronic Publication: 2025 Nov 19.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Coronavirus 3C Proteases*/antagonists & inhibitors , Coronavirus 3C Proteases*/chemistry , Machine Learning* , SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology , Systems Biology* , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , COVID-19 Drug Treatment*, Molecular Docking Simulation ; Humans

Assessing the adsorption coefficient of diverse chemicals on polyethylene microplastics through a QSPR approach.

Authors: Vardar S Türker Saçan M

Source: SAR and QSAR in environmental research [SAR QSAR Environ Res] 2025 Nov; Vol. 36 (11), pp. 971-992. Date of Electronic Publication: 2025 Nov 19.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE

MeSH Terms: Microplastics*/chemistry , Polyethylene*/chemistry , Quantitative Structure-Activity Relationship* , Water Pollutants, Chemical*/chemistry, Adsorption

Structure-guided discovery of ubiquitin-specific protease 7 inhibitors through integrative quantitative structure-activity relationship modeling, docking, and molecular dynamics.

Authors: Shahab M Waqas M Fahira A et al.

Source: Computers in biology and medicine [Comput Biol Med] 2025 Nov; Vol. 198 (Pt B), pp. 111246. Date of Electronic Publication: 2025 Nov 04.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 1250250 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0534 (Electronic) Linking ISSN: 00104825 NLM ISO Abbreviation: Comput Biol Med Subsets: MEDLINE

MeSH Terms: Ubiquitin-Specific Peptidase 7*/antagonists & inhibitors , Ubiquitin-Specific Peptidase 7*/chemistry , Ubiquitin-Specific Peptidase 7*/metabolism , Molecular Dynamics Simulation* , Molecular Docking Simulation* , Quantitative Structure-Activity Relationship* , Protease Inhibitors*/chemistry , Protease Inhibitors*/pharmacology , Drug Discovery*, Humans