OOIR: Observatory of International Research

Papers

(The TQCC of SAR and QSAR in Environmental Research is 6. 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 2022-08-01 to 2026-08-01.)

Article	Citations
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies	92
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	46
Computational investigations of flavonoids as ALDH isoform inhibitors for treatment of cancer	23
Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm	21
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
In silico package models for deriving values of solute parameters in linear solvation energy relationships	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	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
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives	15
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	14
Two QSAR models for predicting the toxicity of chemicals towards Tetrahymena pyriformis based on topological-norm descriptors and spatial-norm descriptors	14
Classification of ULK1 inhibitors and SAR analysis by machine learning methods	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	13
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
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations	11
iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree	11
Machine learning-driven drug discovery for the management of TNBC: focus on IDO1 and TDO targets	11
MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota	10
Integrated theoretical and experimental analysis of 4-amino-N-methylphthalimide: structural, spectroscopic, and anti-breast cancer potential	10
QSPR models to predict the physical hazards of mixtures: a state of art	10
Assessing the adsorption coefficient of diverse chemicals on polyethylene microplastics through a QSPR approach	9
A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods	9
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	9

Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints	9
Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant	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
Development of 3D-QSAR and pharmacophoric models to design new anti-Trypanosoma cruzi agents based on 2-aryloxynaphthoquinone scaffold	9
Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations	9
Multi-epitope vaccine construct against Staphylococcus aureus : insights from immunoinformatics and molecular dynamics simulations	9
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
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors	8
Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario	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
Identification, experimental validation, and computational evaluation of potential ALK inhibitors through hierarchical virtual screening	8
Unveiling the potential of Hamigeran-B from marine sponges as a probable inhibitor of Nipah virus RDRP through molecular modelling and dynamics simulation studies	8
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	8
QSAR assessment of aquatic toxicity potential of diverse agrochemicals	8
QSPR models for water solubility of organic compounds using correlation intensity index and Las Vegas algorithm	8
Correction	7
Experimental evaluation and structure–activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent	7
Structural characterization of length-varying peptide sequences for peptide quantitative structure-activity relationship	7
Enhanced in silico QSAR-based screening of butyrylcholinesterase inhibitors using multi-feature selection and machine learning	7
Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design	7
Ionic liquids as emerging environmental contaminants: a critical review of fate, toxicity mechanisms, and sustainable design strategies	7
SAR based on self consistent classifier	7
Molecular docking and dynamics simulations identify marine sponge–derived Halenaquinone as a promising STAT4 modulator for rheumatic heart disease	7
Structural insights and molecular profiling of a large set of diverse compounds targeting PPARγ: from comprehensive cheminformatics approach to tool development	7
Systematic evaluation of data preprocessing and model selection strategies for reliable pIC ₅₀ prediction of acetylcholinesterase inhibitors	7
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides	6
A computational perception of BBOX1-IP3R3 interaction uncovers inhibitors for dysregulated calcium signalling in triple negative breast cancer	6
Exploring molecular fragments for fraction unbound in human plasma of chemicals: a fragment-based cheminformatics approach	6
Amyloid unravelled: computational modelling of the TasA enzyme in stabilizing biofilms in Bacillus cereus and its inhibitory profiles using a drug repurp	6
First report on machine learning based multiclass classification of Caco-2 permeability using different balancing strategies	6
HDAC1 PREDICTOR: a simple and transparent application for virtual screening of histone deacetylase 1 inhibitors	6
Integrating machine learning and pharmacogenomics for biomarker discovery, identification and prioritization of potential drug candidates in ovarian cancer	6
Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions	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	6
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms	6
QSAR-based evaluation of plant-derived larvicidal agents against Zika vector Aedes aegypti via Monte Carlo optimization and SMILES-based descriptors and	6