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 2020-11-01 to 2024-11-01.)

Article	Citations
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons	33
Optimizing cardio, hepato and phospholipidosis toxicity of the Bedaquiline by chemoinformatics and molecular modelling approach	29
A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants	24
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation	22
Application of cross-validation strategies to avoid overestimation of performance of 2D-QSAR models for the prediction of aquatic toxicity of chemical mixtures	21
The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors	17
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds	17
CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors	17
Structure-based discovery of interleukin-33 inhibitors: a pharmacophore modelling, molecular docking, and molecular dynamics simulation approach	17
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	15
Sample-size dependence of validation parameters in linear regression models and in QSAR	13
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	13
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	13
Cross-validation strategies in QSPR modelling of chemical reactions	12
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	12
SAR and QSAR research on tyrosinase inhibitors using machine learning methods	12
Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studi	11
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	11
Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study	11
Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL^pro inhibitors: theoretical justification in light of experimental evidences	11
Design of phosphoryl containing podands with Li⁺/Na⁺ selectivity using machine learning	10
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	10
Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach	9
Insights into interaction mechanism of inhibitors E3T, E3H and E3B with CREB binding protein by using molecular dynamics simulations and MM-GBSA calculations	9
Using in silico modelling and FRET-based assays in the discovery of novel FDA-approved drugs as inhibitors of MERS-CoV helicase	9

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	8
Applying comparative molecular modelling techniques on diverse hydroxamate-based HDAC2 inhibitors: an attempt to identify promising structural features for potent HDAC2 inhibition	8
Assessing structural insights into in-house arylsulfonyl L-(+) glutamine MMP-2 inhibitors as promising anticancer agents through structure-based computational modelling approaches	8
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	8
Discovery of benzothiazole-based thiazolidinones as potential anti-inflammatory agents: anti-inflammatory activity, soybean lipoxygenase inhibition effect and molecular docking studies	8
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds	8
QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis	7
In silico guided design of non-covalent inhibitors of DprE1: synthesis and biological evaluation	7
Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant	7
Turning down PI3K/AKT/mTOR signalling pathway by natural products: an in silico multi-target approach	7
QSPR modelling for intrinsic viscosity in polymer–solvent combinations based on density functional theory	7
iORI-ENST: identifying origin of replication sites based on elastic net and stacking learning	7
Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II	6
First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis	6
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry	6
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods	6
Molecular docking-based interactions in QSAR studies on Mycobacterium tuberculosis ATP synthase inhibitors	6
Identification of novel inhibitors targeting TIRAP interactions with BTK and PKCδ in inflammation through an in silico approach	6
Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study	6
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method	6
9-Arylimino noscapinoids as potent tubulin binding anticancer agent: chemical synthesis and cellular evaluation against breast tumour cells	6
Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives	6
Synthesis of new benzimidazole derivatives containing 1,3,4-thiadiazole: their in vitro antimicrobial, in silico molecular docking and molecular dynamic simulations studies	6
A comparative quantitative structural assessment of benzothiazine-derived HDAC8 inhibitors by predictive ligand-based drug designing approaches	6
Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations	6
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	6
Prediction of acute toxicity to Daphnia magna and interspecific correlation: a global QSAR model and a Daphnia-minnow QTTR model	6
A quantitative structural analysis of AR-42 derivatives as HDAC1 inhibitors for the identification of promising structural contributors	6
3D-QSAR-based design, synthesis and biological evaluation of 2,4-disubstituted quinoline derivatives as antimalarial agents	6
Computer-aided discovery of pleiotropic effects: Anti-inflammatory action of dithioloquinolinethiones as a case study	5
In silico prediction of mosquito repellents for clothing application	5
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors	5
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	5
Molecular modelling on multiepitope-based vaccine against SARS-CoV-2 using immunoinformatics, molecular docking, and molecular dynamics simulation	5
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	5
Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities	5
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	5
Carcinogenicity prediction using the index of ideality of correlation	5
Classification-based QSARs for predicting dietary biomagnification in fish	5
Endocrine disruption: the noise in available data adversely impacts the models’ performance	4
Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology	4
iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree	4
Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simu	4
What is the ecotoxicity of a given chemical for a given aquatic species? Predicting interactions between species and chemicals using recommender system techniques	4
E-pharmacophore based screening to identify potential HIV-1 gp120 and CD4 interaction blockers for wild and mutant types	4
QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study	4
Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree	4
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment	4
Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations	4
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	4

QSAR models for insecticidal properties of plant essential oils on the housefly (Musca domestica L.)	4
Theoretically exploring selective-binding mechanisms of BRD4 through integrative computational approaches	4
An improved opposition-based crow search algorithm for biodegradable material classification	4
Selection of optimal validation methods for quantitative structure–activity relationships and applicability domain	4
Computational study on subfamilies of piperidine derivatives: QSAR modelling, model external verification, the inter-subset similarity determination, and structure-based drug designing	4
In silico package models for deriving values of solute parameters in linear solvation energy relationships	4
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across	4
QSPR modelling for investigation of different properties of aminoglycoside-derived polymers using 2D descriptors	4
Suggestion of active 3-chymotrypsin like protease (3CL^Pro) inhibitors as potential anti-SARS-CoV-2 agents using predictive QSAR model based on the combination of ALASSO with an ANN model	3
Computational explorations of the interaction between laccase and bisphenol A: influence of surfactant and different organic solvents	3
Combined 4D-QSAR and target-based approaches for the determination of bioactive Isatin derivatives	3
Exploration of structural alerts and fingerprints for novel anticancer therapeutics: a robust classification-QSAR dependent structural analysis of drug-like MMP-9 inhibitors	3
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and	3
Unsupervised machine learning, QSAR modelling and web tool development for streamlining the lead identification process of antimalarial flavonoids	3
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances	3
Evaluation of QSAR models for predicting mutagenicity: outcome of the Second Ames/QSAR international challenge project	3
Ranked binding energies of residues and data fusion to identify the active and selective pyrimidine-based Janus kinases 3 (JAK3) inhibitors	3
Identification of selective Lyn inhibitors from the chemical databases through integrated molecular modelling approaches	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 model to predict K_p,uu,brain with a small dataset, incorporating predicted values of related parameter	3
Computational exploration and anti-mycobacterial activity of potential inhibitors of Mycobacterium tuberculosis acetyl coenzyme A carboxylase as anti-tubercular agents	3
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	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
Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models	3