OOIR: Observatory of International Research

Papers

(The median citation count of SAR and QSAR in Environmental Research is 2. 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 2021-04-01 to 2025-04-01.)

Article	Citations
Molecular docking-based interaction studies on imidazo[1,2-a] pyridine ethers and squaramides as anti-tubercular agents	52
Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach	31
Targeting human arginyltransferase and post-translational protein arginylation: a pharmacophore-based multilayer screening and molecular dynamics approach to discover novel inhibitors with therapeutic	26
Structure-based drug design of pre-clinical candidate nanopiperine: a direct target for CYP1A1 protein to mitigate hyperglycaemia and associated microbes	24
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods	22
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	17
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors	17
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm	16
Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations	15
QSAR analysis of sodium glucose co–transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development	13
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	13
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds	12
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	12
Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models	12
Unsupervised machine learning, QSAR modelling and web tool development for streamlining the lead identification process of antimalarial flavonoids	12
Classification-based QSARs for predicting dietary biomagnification in fish	11
Applying comparative molecular modelling techniques on diverse hydroxamate-based HDAC2 inhibitors: an attempt to identify promising structural features for potent HDAC2 inhibition	11
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	11
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
Classification models and SAR analysis on thromboxane A₂ synthase inhibitors by machine learning methods	10
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	10
Modelling lethality and teratogenicity of zebrafish ( Danio rerio ) due to β-lactam antibiotics employing the QSTR approach	9
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	9
Correction	9
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors	8

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities	8
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus	8
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies	8
Prediction of acute toxicity to Daphnia magna and interspecific correlation: a global QSAR model and a Daphnia-minnow QTTR model	8
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across	8
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis	7
Resveratrol analogues and metabolites selectively inhibit human and rat 11β-hydroxysteroid dehydrogenase 1 as the therapeutic drugs: structure–activity relationship and molecular dynamics analysis	7
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	7
Molecular mechanism of interactions of SPIN1 with novel inhibitors through molecular docking and molecular dynamics simulations	7
Exploring chemical space, scaffold diversity, and activity landscape of spleen tyrosine kinase active inhibitors	7
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors	7
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	6
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	6
Robustaflavone as a novel scaffold for inhibitors of native and auto-proteolysed human neutrophil elastase	6
Carcinogenicity prediction using the index of ideality of correlation	6
Discovery of novel pyrrolo[2,3-d]pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies	6
Correction	6
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation	6
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	6
In silico prediction of mosquito repellents for clothing application	6
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds	6
Study of two combined series of triketones with HPPD inhibitory activity by molecular modelling	5
In silico package models for deriving values of solute parameters in linear solvation energy relationships	5
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	5
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and	5
Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach	5
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	5
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection	5
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	5
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds	5
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	5
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	5
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	5
LY3041658/ interleukin-8 complex structure as targets for IL-8 small molecule inhibitors discovery using a combination of in silico methods	5
First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis	4
Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase	4
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method	4
Correction	4
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives	4
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	4
First report on q-RASTR modelling of hazardous dose (HD ₅ ) for acute toxicity of pesticides: an efficient and reliable approach towards safeguarding the sensitive a	4
Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario	4
Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration	4
Binding mechanism of inhibitors to DFG-in and DFG-out P38α deciphered using multiple independent Gaussian accelerated molecular dynamics simulations and deep learning	4
Quantitative structure-insecticidal activity of essential oils on the human head louse ( Pediculus humanus capitis )	4
CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors	4
Green synthesis of 2-benzylidene-1-benzofuran-3-ones and in vitro neuraminidase study using molecular docking	4
Exploration of structural alerts and fingerprints for novel anticancer therapeutics: a robust classification-QSAR dependent structural analysis of drug-like MMP-9 inhibitors	4
QSAR assessment of aquatic toxicity potential of diverse agrochemicals	4
Anti-inflammatory action of new hybrid N -acyl-[1,2]dithiolo-[3,4- c ]quinoline-1-thione	4

Metrics for estimating vapour pressure deviation from ideality in binary mixtures	4
Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations	3
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis	3
Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey	3
Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists	3
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors	3
Uncovering blood–brain barrier permeability: a comparative study of machine learning models using molecular fingerprints, and SHAP explainability	3
Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations	3
Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers	3
Structure-based pharmacophore modelling for ErbB4-kinase inhibition: a systematic computational approach for small molecule drug discovery for breast cancer	3
Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL^pro inhibitors: theoretical justification in light of experimental evidences	3
Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors	3
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	3
Predictions of tissue concentrations of myclobutanil, oxyfluorfen, and pronamide in rat and human after oral exposures via GastroPlus ^TM physiologically based pharma	2
A comparative quantitative structural assessment of benzothiazine-derived HDAC8 inhibitors by predictive ligand-based drug designing approaches	2
Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations	2
Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study	2
Correction	2
Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simu	2
Application of cross-validation strategies to avoid overestimation of performance of 2D-QSAR models for the prediction of aquatic toxicity of chemical mixtures	2
3D-QSAR-based design, synthesis and biological evaluation of 2,4-disubstituted quinoline derivatives as antimalarial agents	2
MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota	2
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations	2
Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design	2
Dithiocarbamate fungicides suppress aromatase activity in human and rat aromatase activity depending on structures: 3D-QSAR analysis and molecular simulation	2
Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations	2
Decoding drug resistant mechanism of V32I, I50V and I84V mutations of HIV-1 protease on amprenavir binding by using molecular dynamics simulations and MM-GBSA calculations	2
Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study	2
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment	2
Experimental evaluation and structure–activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent	2
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides	2