OOIR: Observatory of International Research

Papers

(The TQCC of SAR and QSAR in Environmental Research is 5. 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
Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics simulations	12
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
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
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
Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints	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
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
Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR	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	8
Classification-based QSARs for predicting dietary biomagnification in fish	8
Correction	8
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	7
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	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	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
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
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
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