OOIR: Observatory of International Research

Papers

(The median citation count of SAR and QSAR in Environmental Research is 3. 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 2022-05-01 to 2026-05-01.)

Article	Citations
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies	91
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm	45
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	32
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	19
In silico package models for deriving values of solute parameters in linear solvation energy relationships	18
EGFR affinity and selectivity for the phosphorylation codes of pseudo triad tyrosine (YYY) motif and its extensions in lung cancer-related substrate-inhibitor alignment: an integrated molecular simula	18
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and	18
Metrics for estimating vapour pressure deviation from ideality in binary mixtures	17
Classification of ULK1 inhibitors and SAR analysis by machine learning methods	16
Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors	16
Computational exploration and discovery of dual EGFR-CDK2 kinase inhibitors: AI-ML powered bioisosteric design, 3D QSAR, docking, DFT and ADMET analysis of novel phthalimide derivatives	15
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	13
Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey	13
Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules	12
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives	12
First report on q-RASTR modelling of hazardous dose (HD ₅ ) for acute toxicity of pesticides: an efficient and reliable approach towards safeguarding	12
Machine learning-driven drug discovery for the management of TNBC: focus on IDO1 and TDO targets	11
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	11
Integrated theoretical and experimental analysis of 4-amino-N-methylphthalimide: structural, spectroscopic, and anti-breast cancer potential	11
iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree	11
MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota	11
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations	11
QSPR models to predict the physical hazards of mixtures: a state of art	10
A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods	10
Development of 3D-QSAR and pharmacophoric models to design new anti-Trypanosoma cruzi agents based on 2-aryloxynaphthoquinone scaffold	9

Multi-epitope vaccine construct against Staphylococcus aureus : insights from immunoinformatics and molecular dynamics simulations	9
Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations	9
Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints	9
Synthesis of new benzimidazole derivatives containing 1,3,4-thiadiazole: their in vitro antimicrobial, in silico molecular docking and molecular dynamic simulations studies	9
Assessing the adsorption coefficient of diverse chemicals on polyethylene microplastics through a QSPR approach	9
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	8
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	8
Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario	8
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	8
QSPR models for water solubility of organic compounds using correlation intensity index and Las Vegas algorithm	8
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors	8
Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant	8
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	8
Identification, experimental validation, and computational evaluation of potential ALK inhibitors through hierarchical virtual screening	8
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides	7
Structural insights and molecular profiling of a large set of diverse compounds targeting PPARγ: from comprehensive cheminformatics approach to tool development	7
Correction	7
QSAR assessment of aquatic toxicity potential of diverse agrochemicals	7
SAR based on self consistent classifier	7
Experimental evaluation and structure–activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent	7
Enhanced in silico QSAR-based screening of butyrylcholinesterase inhibitors using multi-feature selection and machine learning	7
Molecular docking and dynamics simulations identify marine sponge–derived Halenaquinone as a promising STAT4 modulator for rheumatic heart disease	6
A computational perception of BBOX1-IP3R3 interaction uncovers inhibitors for dysregulated calcium signalling in triple negative breast cancer	6
Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions	6
Structural characterization of length-varying peptide sequences for peptide quantitative structure-activity relationship	6
Systematic evaluation of data preprocessing and model selection strategies for reliable pIC ₅₀ prediction of acetylcholinesterase inhibitors	6
Unveiling the biophysical basis of DYRK kinase family isoform selectivity mechanism of Abemaciclib using computational approaches	6
Unveiling the potential of Hamigeran-B from marine sponges as a probable inhibitor of Nipah virus RDRP through molecular modelling and dynamics simulation studies	6
Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design	6
First report on machine learning based multiclass classification of Caco-2 permeability using different balancing strategies	6
Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies	6
Modelling enzyme inhibition toxicity of ionic liquid from molecular structure via convolutional neural network model	5
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms	5
Structure-based drug design of pre-clinical candidate nanopiperine: a direct target for CYP1A1 protein to mitigate hyperglycaemia and associated microbes	5
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection	5
Integrative network toxicology and molecular docking preliminarily explore the potential role of polystyrene microplastics in childhood obesity	5
Amyloid unravelled: computational modelling of the TasA enzyme in stabilizing biofilms in Bacillus cereus and its inhibitory profiles using a drug repurp	5
Modelling lethality and teratogenicity of zebrafish ( Danio rerio ) due to β-lactam antibiotics employing the QSTR approach	5
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	5
HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors	5
Exploring molecular fragments for fraction unbound in human plasma of chemicals: a fragment-based cheminformatics approach	5
Network-based clustering and statistical evaluation to elucidate structure-activity relationships of EZH2 inhibitors	5
Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities	5
Harnessing the potential of phytochemicals to design anti-filarial molecules targeting the MurE enzyme of Brugia malayi : a hierarchical virtual screening and molecular	4
Predicting acute toxicity of pesticides towards Daphnia magna with random forest algorithm	4
Molecular mechanism of interactions of SPIN1 with novel inhibitors through molecular docking and molecular dynamics simulations	4
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis	4
Prediction of acetylcholinesterase inhibition associated with Alzheimer’s disease using hybrid descriptor and graph-based machine learning models	4
Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations	4
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis	4

Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration	4
ToxAI_assistant: a web platform for a comprehensive study of the acute toxicity of xenobiotics following oral and intravenous administration in rats	4
System of self-consistent models synergistic or antagonistic with correlation intensity index: a combined perusal using MAO-A inhibitors	4
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds	4
Understanding mechanism governing the inflammatory potential of metal oxide nanoparticles using periodic table-based descriptors: a nano-QSAR approach	3
Molecular modelling on multiepitope-based vaccine against SARS-CoV-2 using immunoinformatics, molecular docking, and molecular dynamics simulation	3
Targeting drug-resistant Mycobacterium tuberculosis : an integrated computational approach to identify DprE2 inhibitors	3
An effective machine learning model for rat acute oral toxicity prediction of emerging chemicals: multi-domain applications and structure-activity relationships	3
Functionally substituted 2-aminothiazoles as antimicrobial agents: in vitro and in silico evaluation	3
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances	3
Integrated chemometric modelling of histamine H ₃ receptor for the identification of ligands from a natural product repository	3
Thiazolidinsone derivatives bearing sulfonamide group as potential antimicrobial agents: biological and in silico evaluation	3
Discovery of novel 1,3,4-oxadiazole derivatives as anticancer agents targeting thymidine phosphorylase: pharmacophore modelling, virtual screening, molecular docking, ADMET and DFT analysis	3
QSAR modelling of enzyme inhibition toxicity of ionic liquid based on chaotic spotted hyena optimization algorithm	3
Optima: a GUI-based toolkit for developing and validating interpretable machine learning based supervised classification QSAR models	3
Descriptor generation from Morgan fingerprint using persistent homology	3
HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors	3
Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists	3
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons	3
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds	3
Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach	3
Hybrid descriptors–conjoint indices: a case study on imidazole-thiourea containing glutaminyl cyclase inhibitors for design of novel anti-Alzheimer’s candidates	3
Warfarin derivatives as free radical scavengers: a coumarin scaffold-based linear regression model with in vitro validation	3
Linear models, quantum molecular descriptors, and DSSC efficiency: an approach for evaluating potential new sensitizing dyes	3
Fragment-based QSAR study to explore the structural requirements of DPP-4 inhibitors: a stepping stone towards better type 2 diabetes mellitus management	3
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	3
Pinpointing prime structural attributes of potential MMP-2 inhibitors comprising alkyl/arylsulfonyl pyrrolidine scaffold: a ligand-based molecular modelling approach validated by molecular dynamics si	3
Towards eco-friendly and biodegradable pesticides: intelligent consensus modelling and read-across for predicting soil half-life	3
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	3
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	3
Development of terpenoid repellents against Aedes albopictus : a combined study of biological activity evaluation and computational modelling	3
Machine learning-based q-RASAR modelling for the in silico identification of novel α7nAChR agonists for anti-Alzheimer’s drug discovery	3