SAR and QSAR in Environmental Research

Papers
(The TQCC of SAR and QSAR in Environmental Research is 6. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-01-01 to 2025-01-01.)
ArticleCitations
Molecular docking-based interaction studies on imidazo[1,2-a] pyridine ethers and squaramides as anti-tubercular agents40
Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach29
Classification models and SAR analysis on thromboxane A2 synthase inhibitors by machine learning methods24
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods22
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors17
Discovery of dual-target natural inhibitors of meprins α and β metalloproteases for inflammation regulation: pharmacophore modelling, molecular docking, ADME prediction, and molecular dynamics studies17
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm15
Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations13
QSAR analysis of sodium glucose co–transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development13
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors13
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus12
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential12
Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models12
Unsupervised machine learning, QSAR modelling and web tool development for streamlining the lead identification process of antimalarial flavonoids12
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds11
Classification-based QSARs for predicting dietary biomagnification in fish11
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer11
In silico guided design of non-covalent inhibitors of DprE1: synthesis and biological evaluation11
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR11
Prediction of acute toxicity to Daphnia magna and interspecific correlation: a global QSAR model and a Daphnia-minnow QTTR model10
BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines10
Modelling lethality and teratogenicity of zebrafish ( Danio rerio ) due to β-lactam antibiotics employing the QSTR approach10
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across9
Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities9
Correction8
Applying comparative molecular modelling techniques on diverse hydroxamate-based HDAC2 inhibitors: an attempt to identify promising structural features for potent HDAC2 inhibition8
Prediction of tissue and urine concentrations of 2-phenoxyethanol and its metabolite 2-phenoxyacetic acid in rat and human after oral and dermal exposures via GastroPlusTM physiologically b8
Resveratrol analogues and metabolites selectively inhibit human and rat 11β-hydroxysteroid dehydrogenase 1 as the therapeutic drugs: structure–activity relationship and molecular dynamics analysis7
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors7
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and 7
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors7
Using in silico modelling and FRET-based assays in the discovery of novel FDA-approved drugs as inhibitors of MERS-CoV helicase7
Structure-based drug design of pre-clinical candidate nanopiperine: a direct target for CYP1A1 protein to mitigate hyperglycaemia and associated microbes7
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection7
LY3041658/ interleukin-8 complex structure as targets for IL-8 small molecule inhibitors discovery using a combination of in silico methods7
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry6
Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach6
Synthesis, biological activity, and four-dimensional quantitative structure–activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna6
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation6
In silico prediction of mosquito repellents for clothing application6
Study of two combined series of triketones with HPPD inhibitory activity by molecular modelling6
Insights into effect of the Asp25/Asp25ʹ protonation states on binding of inhibitors Amprenavir and MKP97 to HIV-1 protease using molecular dynamics simulations and MM-GBSA calculations6
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids6
Carcinogenicity prediction using the index of ideality of correlation6
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors6
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors6
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds6
Exploring chemical space, scaffold diversity, and activity landscape of spleen tyrosine kinase active inhibitors6
Sample-size dependence of validation parameters in linear regression models and in QSAR6
Robustaflavone as a novel scaffold for inhibitors of native and auto-proteolysed human neutrophil elastase6
Molecular mechanisms of inhibitor bindings to A-FABP deciphered by using molecular dynamics simulations and calculations of MM-GBSA6
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