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■ Abbreviation / Long Form : QSAR / quantitative structure-activity relationship

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Total Number of Papers: 2926
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Abbreviation:   QSAR  (>> Co-occurring Abbreviation)
Long Form:   quantitative structure-activity relationship
 Abbreviation Variation
 Long Form Variation
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No. Year Title Co-occurring Abbreviation
2019 2D- and 3D-QSAR modelling, molecular docking and in vitro evaluation studies on 18beta-glycyrrhetinic acid derivatives against triple-negative breast cancer cell line. APF, GA, LOO, TNBCs
2019 3D-QSAR assisted identification of FABP4 inhibitors: An effective scaffold hopping analysis/QSAR evaluation. FABP4
2019 A comparative study on the photo-catalytic degradation of Cytarabine anticancer drug under Fe3+/H2O2, Fe3+/S2O82-, and [Fe(C2O4)3]3-/H2O2 processes. Kinetics, identification, and in silico toxicity assessment of generated transformation products. CY, SSL, TPs
2019 A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data. DBBAD
2019 A practice of expert review by read-across using QSAR Toolbox. ---
2019 A real time QSAR-driven toxicity evaluation and monitoring of iron containing fine particulate matters in indoor subway stations. CCIAT, CIAT, DNN, IAQ, PM2.5
2019 Active learning strategies with COMBINE analysis: new tricks for an old dog. ---
2019 Anti-tumor effects and 3D-quantitative structure-activity relationship analysis of bufadienolides from toad venom. ---
2019 Asymmetric synthesis of tetrahydroquinoline-type ecdysone agonists and QSAR for their binding affinity against Aedes albopictus ecdysone receptors. EcR, THQs
10  2019 AutophagySMDB: a curated database of small molecules that modulate protein targets regulating autophagy. ---
11  2019 Chemometric modeling of Daphnia magna toxicity of agrochemicals. OECD
12  2019 Ciprofloxacin and Clinafloxacin Antibodies for an Immunoassay of Quinolones: Quantitative Structure⁻Activity Analysis of Cross-Reactivities. CIP, CLI
13  2019 Combined Toxicity of Nitro-Substituted Benzenes and Zinc to Photobacterium Phosphoreum: Evaluation and QSAR Analysis. AI, TU, Zn
14  2019 Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands. OECD, S1R
15  2019 Computational estimation of the acidities of purines and indoles. ---
16  2019 Computational Identification of Inhibitors Using QSAR Approach Against Nipah Virus. NiV
17  2019 Computational in Vitro Toxicology Uncovers Chemical Structures Impairing Mitochondrial Membrane Potential. HTS, MMP, RF
18  2019 Computational insights into the interaction of small molecule inhibitors with HRI kinase domain. HRI
19  2019 Computational studies of bis-2-oxoindoline succinohydrazides and their in vitro cytotoxicity. ---
20  2019 Computer-aided design, synthesis and biological characterization of novel inhibitors for PKMYT1. ---
21  2019 Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds. GA, OECD
22  2019 Construction of a Quantitative Structure Activity Relationship (QSAR) Model to Predict the Absorption of Cephalosporins in Zebrafish for Toxicity Study. ---
23  2019 Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping. ADs, GTM, GTM-MLR, GTMR, QSPR
24  2019 Data-based review of QSARs for predicting genotoxicity: the state of the art. ---
25  2019 Design and development of novel focal adhesion kinase (FAK) inhibitors using Monte Carlo method with index of ideality of correlation to validate QSAR. FAK, IIC, SMILES
26  2019 Design and development of novel p-aminobenzoic acid derivatives as potential cholinesterase inhibitors for the treatment of Alzheimer's disease. AChE, BChE
27  2019 Design and development of some phenyl benzoxazole derivatives as a potent acetylcholinesterase inhibitor with antioxidant property to enhance learning and memory. AChEIs, VS
28  2019 Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological properties. ---
29  2019 Development of prediction model for fructose- 1,6- bisphosphatase inhibitors using the Monte Carlo method. FBPase, SMILES
30  2019 FTIR Spectroscopy Suggests a Revised Mode of Action for the Cationic Side-Chain Effect of Ionic Liquids. EPEC, FTIR, ILs, MRSA
31  2019 Identification of antiproliferative emodin analogues as inhibitors of epidermal growth factor receptor in cancer. EFGR, HER2
32  2019 Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study. AMPK, MD
33  2019 Imatinib: Major photocatalytic degradation pathways in aqueous media and the relative toxicity of its transformation products. IMA, TPs
34  2019 Important considerations for the validation of QSAR models for in vitro mutagenicity. NIHS
35  2019 Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project. DGM/NIHS, ICH
36  2019 Imputation of Assay Bioactivity Data Using Deep Learning. ---
37  2019 In silico drug design of inhibitor of nuclear factor kappa B kinase subunit beta inhibitors from 2-acylamino-3-aminothienopyridines based on quantitative structure-activity relationships and molecular docking. IKKbeta, NF-kappaB
38  2019 In Silico-QSAR Modelling of Predicted Rho Kinase Inhibitors against Cardio Vascular Diseases. ---
39  2019 In vitro and in silico studies of the membrane permeability of natural flavonoids from Silybum marianum (L.) Gaertn. and their derivatives. GIA, PAMPA
40  2019 In-Silico Extraction of Design Ideas Using MMPA-by-QSAR and its Application on ADME Endpoints. ADME, MMPA
41  2019 Interpretation of QSAR Models by Coloring Atoms According to Changes in Predicted Activity: How Robust Is It? ---
42  2019 MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics. ---
43  2019 Molecular Docking and 3D Qsar Studies of C000000956 as a Potent Inhibitor of Bace-1. AD, ADMET, APP, MD
44  2019 Molecular docking, molecular dynamics simulations and QSAR studies on some of 2-arylethenylquinoline derivatives for inhibition of Alzheimer's amyloid-beta aggregation: Insight into mechanism of interactions and parameters for design of new inhibitors. MD
45  2019 Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV. ---
46  2019 Molecular interaction of the antiviral compound CW‑33 and its analogues with the NS2B‑NS3 protease of the Japanese encephalitis virus. JEV
47  2019 Molecular Similarity-Based Domain Applicability Metric Efficiently Identifies Out-of-Domain Compounds. DA, MP, RF
48  2019 New 4-phenylcoumarin derivatives as potent 3C protease inhibitors: Design, synthesis, anti-HAV effect and molecular modeling. ---
49  2019 Novel brominated flame retardant (NBFR) concentrations and spatial distributions in global fishmeal. DBDPE, HBB, lw, NBFR, NBFRs, PBDEs, PBT
50  2019 Novel Guanosine Derivatives as Anti-HCV NS5b Polymerase: A QSAR and Molecular Docking Study. ---
51  2019 On the Misleading Use of Q F 3 2 for QSAR Model Comparison. RMSE
52  2019 Optimal Piecewise Linear Regression Algorithm for QSAR Modelling. ---
53  2019 Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes. DDI, DME, PBPK, PK
54  2019 Predictive models in ecotoxicology: Bridging the gap between scientific progress and regulatory applicability-Remarks and research needs. IEAM, TK-TD
55  2019 QSAR for baseline toxicity and classification of specific modes of action of ionizable organic chemicals in the zebrafish embryo toxicity test. FET, IOC, MOA, TR
56  2019 QSAR modelling of a large imbalanced aryl hydrocarbon activation dataset by rational and random sampling and screening of 80,086 REACH pre-registered and/or registered substances. AhR
57  2019 QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson's Disease. LRRK2
58  2019 QSAR study of anti-Human African Trypanosomiasis activity for 2-phenylimidazopyridines derivatives using DFT and Lipinski's descriptors. DFT
59  2019 QSAR study using acute toxicity of Daphnia magna and Hyalella azteca through exposure to polycyclic aromatic hydrocarbons (PAHs). PAHs, RMSE
60  2019 QSAR-based investigation on antibiotics facilitating emergence and dissemination of antibiotic resistance genes: A case study of sulfonamides against mutation and conjugative transfer in Escherichia coli. ARGs, E. coli, SAs
61  2019 Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways. ELUMO, ERED, SET
62  2019 Quantitative Structure-Activity Relationship Study of Antioxidant Tripeptides Based on Model Population Analysis. FRAP, FTC, MPA
63  2019 Rational Use of Heterogeneous Data in Quantitative Structure-Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors. LOX
64  2019 Screening for improved nerve agent simulants and insights into organophosphate hydrolysis reactions from DFT and QSAR modeling. ---
65  2019 Selection and redesign for high selectivity of membrane-active antimicrobial peptides from a dedicated sequence/function database. AFM, AMPs, DADP
66  2019 Synthesis of New N1Arylpiperazine Substituted Xanthine Derivatives and Evaluation of Their Antioxidant and Cytotoxic Effects. ---
67  2019 Synthesis, crystal structure and biological evaluation of new phosphoramide derivatives as urease inhibitors using docking, QSAR and kinetic studies. ---
68  2019 The activity of methacrylate esters in skin sensitisation test methods: A review. GPMT, LLNA
69  2019 The critical factors affecting typical organophosphate flame retardants to mimetic biomembrane: An integrated invitro and in silico study. EIS, OPFRs, PLS
70  2019 Toxicity of aromatic pollutants and photooxidative intermediates in water: A QSAR study. S-BRCs
71  2019 Toxicity of aromatic pollutants and photooxidative intermediates in water: A QSAR study. S-BRCs
72  2019 Toxicity of some prevalent organic chemicals to tadpoles and comparison with toxicity to fish based on mode of toxic action. ELUMO, MOA, NHDA
73  2019 Transformation of endocrine disrupting chemicals, pharmaceutical and personal care products during drinking water disinfection. EDCs, PPCPs, SFMD, TPs
74  2019 Virtual design of novel Plasmodium falciparum cysteine protease falcipain-2 hybrid lactone-chalcone and isatin-chalcone inhibitors probing the S2 active site pocket. IC50
75  2018 2D-QSAR and 3D-QSAR simulations for the reaction rate constants of organic compounds in ozone-hydrogen peroxide oxidation. CoMSIA
76  2018 3-(E)-Styryl-2H-chromene derivatives as potent and selective monoamine oxidase B inhibitors. MAO, MOE
77  2018 3D perspective into MIA-QSAR: A case for anti-HCV agents. MIA-QSAR
78  2018 A binary QSAR model for classifying neuraminidase inhibitors of influenza A viruses (H1N1) using the combined minimum redundancy maximum relevancy criterion with the sparse support vector machine. ---
79  2018 A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activities. ---
80  2018 A Comparative Study on Selective PPAR Modulators through Quantitative Structure-activity Relationship, Pharmacophore and Docking Analyses. PPAR
81  2018 A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy. MRSA, NP
82  2018 A Network Pharmacology-Based Approach to Investigate the Novel TCM Formula against Huntington's Disease and Validated by Support Vector Machine Model. HD, MD, TCM
83  2018 A structural-chemical explanation of fungal laccase activity. ---
84  2018 A theoretical method for the high-sensitivity fluorescence detection of PAEs through double-substitution modification. BSA, PAE, PAHs
85  2018 A Workflow for Identifying Metabolically Active Chemicals to Complement in vitro Toxicity Screening. ER
86  2018 Adsorptive interaction of cationic pharmaceuticals on activated charcoal: Experimental determination and QSAR modelling. MW, PSA
87  2018 An automated framework for QSAR model building. PVE
88  2018 An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies. ---
89  2018 Antifeedant effect of polygodial and drimenol derivatives against Spodoptera frugiperda and Epilachna paenulata and quantitative structure-activity analysis. ---
90  2018 Antimicrobial cell penetrating peptides with bacterial cell specificity: pharmacophore modelling, quantitative structure activity relationship and molecular dynamics simulation. aCPP's, AMPs, MD, POPC, TI
91  2018 Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling. AD, OECD
92  2018 Application of Multiscale Simulation Tools on GPCRs. An Example with Angiotensin II Type 1 Receptor. GPCRs, MD
93  2018 Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones. ---
94  2018 Application of salting-out thin layer chromatography in computational prediction of minimum inhibitory concentration and blood-brain barrier penetration of some selected fluoroquinolones. BBB, CIP, CNS, FQs, GAT, LEV, LOM, MIC, NOR, OFL, QSPR, QSRR, SOTLC, SPA
95  2018 Artificial intelligence in drug design. ADME/T, AI
96  2018 Artificial Intelligence in Drug Design. AI, QSPR
97  2018 Assessing the Effects of Alloxydim Phototransformation Products by QSAR Models and a Phytotoxicity Study. ---
98  2018 Assessment and Reproducibility of Quantitative Structure-Activity Relationship Models by the Nonexpert. ADME, OECD
99  2018 Assessment of cytotoxicity of choline chloride-based natural deep eutectic solvents against human HEK-293 cells: A QSAR analysis. ChCl, DESs, HBA, HBD, NADESs, RBN
100  2018 Big-data and machine learning to revamp computational toxicology and its use in risk assessment. ---