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 2021-05-01 to 2025-05-01.)

Article	Citations
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm	56
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	31
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	28
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies	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	22
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and	21
In silico package models for deriving values of solute parameters in linear solvation energy relationships	20
Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase	17
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives	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	12
Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors	12
Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules	12
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	12
iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree	11
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations	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
Development of 3D-QSAR and pharmacophoric models to design new anti-Trypanosoma cruzi agents based on 2-aryloxynaphthoquinone scaffold	11
MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota	11
Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints	10
Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations	9
A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods	9
Theoretically exploring selective-binding mechanisms of BRD4 through integrative computational approaches	9
QSPR models to predict the physical hazards of mixtures: a state of art	9

Optimizing cardio, hepato and phospholipidosis toxicity of the Bedaquiline by chemoinformatics and molecular modelling approach	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
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	8
Classification-based QSARs for predicting dietary biomagnification in fish	8
Correction	8
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	8
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	7
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	7
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	6
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors	6
Computational study on subfamilies of piperidine derivatives: QSAR modelling, model external verification, the inter-subset similarity determination, and structure-based drug designing	6
Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design	6
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	6
Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario	6
QSAR assessment of aquatic toxicity potential of diverse agrochemicals	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
Identification, experimental validation, and computational evaluation of potential ALK inhibitors through hierarchical virtual screening	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
Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL^pro inhibitors: theoretical justification in light of experimental evidences	6
Experimental evaluation and structure–activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent	6
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	6
Correction	5
Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies	5
Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions	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
Exploring molecular fragments for fraction unbound in human plasma of chemicals: a fragment-based cheminformatics approach	5
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides	5
HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors	5
SAR based on self consistent classifier	5
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors	5
Molecular mechanism of interactions of SPIN1 with novel inhibitors through molecular docking and molecular dynamics simulations	5
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms	5
Enhanced in silico QSAR-based screening of butyrylcholinesterase inhibitors using multi-feature selection and machine learning	5
Modelling enzyme inhibition toxicity of ionic liquid from molecular structure via convolutional neural network model	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
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
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors	4
Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations	4
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	4
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis	4
First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis	4
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds	4
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
Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists	4
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis	4
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	4
Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration	4

Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment	4
Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II	3
HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors	3
Comparison of predictions of developmental toxicity for compounds of solvent data set	3
Functionally substituted 2-aminothiazoles as antimicrobial agents: in vitro and in silico evaluation	3
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
Molecular modelling on multiepitope-based vaccine against SARS-CoV-2 using immunoinformatics, molecular docking, and molecular dynamics simulation	3
Descriptor generation from Morgan fingerprint using persistent homology	3
Predicting acute toxicity of pesticides towards Daphnia magna with random forest algorithm	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
Understanding mechanism governing the inflammatory potential of metal oxide nanoparticles using periodic table-based descriptors: a nano-QSAR approach	3
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons	2
Carcinogenicity prediction using the index of ideality of correlation	2
Pteridine reductase (PTR1): initial structure-activity relationships studies of potential leishmanicidal arylindole derivatives compounds	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
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	2
Hybrid descriptors–conjoint indices: a case study on imidazole-thiourea containing glutaminyl cyclase inhibitors for design of novel anti-Alzheimer’s candidates	2
Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach	2
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	2
A holistic molecular modelling approach to design novel indole-2-carboxamide derivatives as potential inhibitors of MmpL3	2
In silico prediction of mosquito repellents for clothing application	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
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances	2
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	2
Development of terpenoid repellents against Aedes albopictus : a combined study of biological activity evaluation and computational modelling	2
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	2
Identification of novel inhibitors targeting TIRAP interactions with BTK and PKCδ in inflammation through an in silico approach	2
Correction	2
QSAR modelling of enzyme inhibition toxicity of ionic liquid based on chaotic spotted hyena optimization algorithm	2