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 2021-06-01 to 2025-06-01.)

Article	Citations
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies	62
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	32
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm	31
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	26
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	24
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and	22
In silico package models for deriving values of solute parameters in linear solvation energy relationships	21
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	17
Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase	16
Metrics for estimating vapour pressure deviation from ideality in binary mixtures	14
Utilizing machine learning techniques to predict the blood-brain barrier permeability of compounds detected using LCQTOF-MS in Malaysian Kelulut honey	13
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	13
Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules	12
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations	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
Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors	12
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	12
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
Development of 3D-QSAR and pharmacophoric models to design new anti-Trypanosoma cruzi agents based on 2-aryloxynaphthoquinone scaffold	10
Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations	10
QSPR models to predict the physical hazards of mixtures: a state of art	10
Synthesis of new benzimidazole derivatives containing 1,3,4-thiadiazole: their in vitro antimicrobial, in silico molecular docking and molecular dynamic simulations studies	9
Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant	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

A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods	9
Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints	9
Correction	9
Theoretically exploring selective-binding mechanisms of BRD4 through integrative computational approaches	9
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	9
Optimizing cardio, hepato and phospholipidosis toxicity of the Bedaquiline by chemoinformatics and molecular modelling approach	9
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	8
Classification-based QSARs for predicting dietary biomagnification in fish	8
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	7
Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario	7
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	7
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	7
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	7
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors	7
A computational perception of BBOX1-IP3R3 interaction uncovers inhibitors for dysregulated calcium signalling in triple negative breast cancer	6
SAR based on self consistent classifier	6
Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design	6
Enhanced in silico QSAR-based screening of butyrylcholinesterase inhibitors using multi-feature selection and machine learning	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
Experimental evaluation and structure–activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent	6
Modelling enzyme inhibition toxicity of ionic liquid from molecular structure via convolutional neural network model	6
Correction	6
QSAR assessment of aquatic toxicity potential of diverse agrochemicals	6
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides	6
Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies	6
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms	6
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	6
Identification, experimental validation, and computational evaluation of potential ALK inhibitors through hierarchical virtual screening	6
Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions	6
Exploring molecular fragments for fraction unbound in human plasma of chemicals: a fragment-based cheminformatics approach	5
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors	5
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	5
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors	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
Modelling lethality and teratogenicity of zebrafish ( Danio rerio ) due to β-lactam antibiotics employing the QSTR approach	5
Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities	5
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds	5
Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations	5
HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors	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
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis	5
Molecular mechanism of interactions of SPIN1 with novel inhibitors through molecular docking and molecular dynamics simulations	5
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	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	4
Predicting acute toxicity of pesticides towards Daphnia magna with random forest algorithm	4
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis	4
Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration	4
Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II	4
Fragment-based QSAR study to explore the structural requirements of DPP-4 inhibitors: a stepping stone towards better type 2 diabetes mellitus management	4

First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis	4
Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists	4
Targeting drug-resistant Mycobacterium tuberculosis : an integrated computational approach to identify DprE2 inhibitors	4
Comparison of predictions of developmental toxicity for compounds of solvent data set	4
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment	4
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	4
Descriptor generation from Morgan fingerprint using persistent homology	3
Molecular modelling on multiepitope-based vaccine against SARS-CoV-2 using immunoinformatics, molecular docking, and molecular dynamics simulation	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
Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach	3
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	3
Understanding mechanism governing the inflammatory potential of metal oxide nanoparticles using periodic table-based descriptors: a nano-QSAR approach	3
HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors	3
Development of terpenoid repellents against Aedes albopictus : a combined study of biological activity evaluation and computational modelling	3
Hybrid descriptors–conjoint indices: a case study on imidazole-thiourea containing glutaminyl cyclase inhibitors for design of novel anti-Alzheimer’s candidates	3
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	3
QSAR modelling of enzyme inhibition toxicity of ionic liquid based on chaotic spotted hyena optimization algorithm	3
Functionally substituted 2-aminothiazoles as antimicrobial agents: in vitro and in silico evaluation	3
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons	3
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances	3
In silico prediction of mosquito repellents for clothing application	3
Exploiting the chemical diversity space of phosphopeptide binding to nasopharyngeal carcinoma PLK1 PBD domain with unnatural amino acid building blocks by using QSAR-based genetic optimization	2
Potential antioxidant, α-glucosidase, butyrylcholinesterase and acetylcholinesterase inhibitory activities of major constituents isolated from Alpinia officinarum hance	2
Combined 4D-QSAR and target-based approaches for the determination of bioactive Isatin derivatives	2
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds	2
Correction	2
Molecular docking-based interactions in QSAR studies on Mycobacterium tuberculosis ATP synthase inhibitors	2
Study for the binding affinity of thyroid hormone receptors based on machine learning algorithm	2
Ranked binding energies of residues and data fusion to identify the active and selective pyrimidine-based Janus kinases 3 (JAK3) inhibitors	2
Identification of novel inhibitors targeting TIRAP interactions with BTK and PKCδ in inflammation through an in silico approach	2
Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study	2
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	2
Read-across-driven binary classification for the developmental and reproductive toxicity of organic compounds tested according to the OECD test guidelines 421/422	2
Predictive modelling of peroxisome proliferator-activated receptor gamma (PPARγ) IC50 inhibition by emerging pollutants using light gradient boosting machine	2
Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology	2
Computational explorations of the interaction between laccase and bisphenol A: influence of surfactant and different organic solvents	2
Exploring different classification-dependent QSAR modelling strategies for HDAC3 inhibitors in search of meaningful structural contributors	2
A holistic molecular modelling approach to design novel indole-2-carboxamide derivatives as potential inhibitors of MmpL3	2
Exploration of structural alerts and fingerprints for novel anticancer therapeutics: a robust classification-QSAR dependent structural analysis of drug-like MMP-9 inhibitors	2
Carcinogenicity prediction using the index of ideality of correlation	2
Essential oil components interacting with insect odorant-binding proteins: a molecular modelling approach	2
QSAR classification model for diverse series of antifungal agents based on binary coyote optimization algorithm	2
Exploring crucial structural attributes of quinolinyl methoxyphenyl sulphonyl-based hydroxamate derivatives as ADAM17 inhibitors through classification-dependent molecular modelling approaches	2