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 2021-02-01 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
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
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	10
Prediction of acute toxicity to Daphnia magna and interspecific correlation: a global QSAR model and a Daphnia-minnow QTTR model	9
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

Correction	8
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
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
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
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	6
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
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
First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis	4
Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration	4
Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario	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
iORI-ENST: identifying origin of replication sites based on elastic net and stacking learning	4
9-Arylimino noscapinoids as potent tubulin binding anticancer agent: chemical synthesis and cellular evaluation against breast tumour cells	4
CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors	4
Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors	4
Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase	4
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors	4
Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL^pro inhibitors: theoretical justification in light of experimental evidences	4
Correction	4
Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey	4
Green synthesis of 2-benzylidene-1-benzofuran-3-ones and in vitro neuraminidase study using molecular docking	4
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method	4

Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations	4
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	4
Insight into the structural requirement of aryl sulphonamide based gelatinases (MMP-2 and MMP-9) inhibitors – Part I: 2D-QSAR, 3D-QSAR topomer CoMFA and Naïve Bayes studies – First report of 3D-QSAR T	3
Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations	3
Metrics for estimating vapour pressure deviation from ideality in binary mixtures	3
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives	3
Uncovering blood–brain barrier permeability: a comparative study of machine learning models using molecular fingerprints, and SHAP explainability	3
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides	3
QSAR assessment of aquatic toxicity potential of diverse agrochemicals	3
Quantitative structure-insecticidal activity of essential oils on the human head louse ( Pediculus humanus capitis )	3
Correction	3
Structure-based pharmacophore modelling for ErbB4-kinase inhibition: a systematic computational approach for small molecule drug discovery for breast cancer	3
iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree	3
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis	3
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	3
Anti-inflammatory action of new hybrid N -acyl-[1,2]dithiolo-[3,4- c ]quinoline-1-thione	3
Identification of novel inhibitors targeting TIRAP interactions with BTK and PKCδ in inflammation through an in silico approach	2
Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists	2
A holistic molecular modelling approach to design novel indole-2-carboxamide derivatives as potential inhibitors of MmpL3	2
Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study	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
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
Molecular mechanism underlying effect of D93 and D289 protonation states on inhibitor-BACE1 binding: exploration from multiple independent Gaussian accelerated molecular dynamics and deep learning	2
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment	2
Computational study on subfamilies of piperidine derivatives: QSAR modelling, model external verification, the inter-subset similarity determination, and structure-based drug designing	2
Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations	2
Experimental evaluation and structure–activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent	2
MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota	2
Insights into interaction mechanism of inhibitors E3T, E3H and E3B with CREB binding protein by using 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
Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II	2
A comparative quantitative structural assessment of benzothiazine-derived HDAC8 inhibitors by predictive ligand-based drug designing approaches	2
Synthesis, antiproliferative and 4D-QSAR studies of thiadiazole derivatives bearing acrylamide moiety as EGFR inhibitors	2
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	2
Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules	2
SAR based on self consistent classifier	2