OOIR: Observatory of International Research

Papers

(The TQCC of SAR and QSAR in Environmental Research is 5. 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 2021-02-01 to 2025-02-01.)

Article	Citations
Molecular docking-based interaction studies on imidazo[1,2-a] pyridine ethers and squaramides as anti-tubercular agents	40
Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach	29
Classification models and SAR analysis on thromboxane A₂ synthase inhibitors by machine learning methods	24
Structure-based drug design of pre-clinical candidate nanopiperine: a direct target for CYP1A1 protein to mitigate hyperglycaemia and associated microbes	22
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods	17
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors	17
Discovery of dual-target natural inhibitors of meprins α and β metalloproteases for inflammation regulation: pharmacophore modelling, molecular docking, ADME prediction, and molecular dynamics studies	15
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm	13
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	13
Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations	13
Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models	12
QSAR analysis of sodium glucose co–transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development	12
Unsupervised machine learning, QSAR modelling and web tool development for streamlining the lead identification process of antimalarial flavonoids	12
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	12
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus	11
In silico guided design of non-covalent inhibitors of DprE1: synthesis and biological evaluation	11
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	11
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds	11
Classification-based QSARs for predicting dietary biomagnification in fish	11
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	10
BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines	10
Modelling lethality and teratogenicity of zebrafish ( Danio rerio ) due to β-lactam antibiotics employing the QSTR approach	10
Prediction of acute toxicity to Daphnia magna and interspecific correlation: a global QSAR model and a Daphnia-minnow QTTR model	9
Correction	8
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across	8

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities	8
Targeting human arginyltransferase and post-translational protein arginylation: a pharmacophore-based multilayer screening and molecular dynamics approach to discover novel inhibitors with therapeutic	7
Carcinogenicity prediction using the index of ideality of correlation	7
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 GastroPlus^TM physiologically b	7
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors	7
Robustaflavone as a novel scaffold for inhibitors of native and auto-proteolysed human neutrophil elastase	7
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors	7
Applying comparative molecular modelling techniques on diverse hydroxamate-based HDAC2 inhibitors: an attempt to identify promising structural features for potent HDAC2 inhibition	7
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 calculations	7
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	6
Study of two combined series of triketones with HPPD inhibitory activity by molecular modelling	6
Exploring chemical space, scaffold diversity, and activity landscape of spleen tyrosine kinase active inhibitors	6
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and	6
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis	6
Discovery of novel pyrrolo[2,3-d]pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies	6
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds	6
In silico prediction of mosquito repellents for clothing application	6
Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach	6
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	6
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	6
LY3041658/ interleukin-8 complex structure as targets for IL-8 small molecule inhibitors discovery using a combination of in silico methods	6
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry	6
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	6
Design of 2-amino-6-methyl-pyrimidine benzoic acids as ATP competitive casein kinase-2 (CK2) inhibitors using structure- and fragment-based design, docking and molecular dynamic simulation studies	6
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds	6
Sample-size dependence of validation parameters in linear regression models and in QSAR	5
Molecular mechanisms of inhibitor bindings to A-FABP deciphered by using molecular dynamics simulations and calculations of MM-GBSA	5
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	5
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection	5
Synthesis, biological activity, and four-dimensional quantitative structure–activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna	5
In silico package models for deriving values of solute parameters in linear solvation energy relationships	5
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	5
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	5
Resveratrol analogues and metabolites selectively inhibit human and rat 11β-hydroxysteroid dehydrogenase 1 as the therapeutic drugs: structure–activity relationship and molecular dynamics analysis	5
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation	5