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 2020-07-01 to 2024-07-01.)

Article	Citations
Chemometric methods in antimalarial drug design from 1,2,4,5-tetraoxanes analogues	42
Optimizing cardio, hepato and phospholipidosis toxicity of the Bedaquiline by chemoinformatics and molecular modelling approach	27
Cell-based multi-target QSAR model for design of virtual versatile inhibitors of liver cancer cell lines	27
In silico enhancement of azo dye adsorption affinity for cellulose fibre through mechanistic interpretation under guidance of QSPR models using Monte Carlo method with index of ideality correlation	25
Extending the identification of structural features responsible for anti-SARS-CoV activity of peptide-type compounds using QSAR modelling	24
QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation	23
A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants	23
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons	22
Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish	22
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation	21
Application of cross-validation strategies to avoid overestimation of performance of 2D-QSAR models for the prediction of aquatic toxicity of chemical mixtures	19
QSAR model for predicting neuraminidase inhibitors of influenza A viruses (H1N1) based on adaptive grasshopper optimization algorithm	17
Structure-based discovery of interleukin-33 inhibitors: a pharmacophore modelling, molecular docking, and molecular dynamics simulation approach	16
The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors	16
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds	15
CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors	15
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
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	13
SAR and QSAR research on tyrosinase inhibitors using machine learning methods	12
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	12
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	11
Cross-validation strategies in QSPR modelling of chemical reactions	11
Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations	10
Design of phosphoryl containing podands with Li⁺/Na⁺ selectivity using machine learning	10

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	10
Insights into interaction mechanism of inhibitors E3T, E3H and E3B with CREB binding protein by using molecular dynamics simulations and MM-GBSA calculations	9
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	9
Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL^pro inhibitors: theoretical justification in light of experimental evidences	9
Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study	9
Using in silico modelling and FRET-based assays in the discovery of novel FDA-approved drugs as inhibitors of MERS-CoV helicase	9
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	8
Applying comparative molecular modelling techniques on diverse hydroxamate-based HDAC2 inhibitors: an attempt to identify promising structural features for potent HDAC2 inhibition	8
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds	8
Exploring RdRp–remdesivir interactions to screen RdRp inhibitors for the management of novel coronavirus 2019-nCoV	8
Discovery of benzothiazole-based thiazolidinones as potential anti-inflammatory agents: anti-inflammatory activity, soybean lipoxygenase inhibition effect and molecular docking studies	8
Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach	8
QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis	7
iORI-ENST: identifying origin of replication sites based on elastic net and stacking learning	7
Quantitative structure-activity relationship model for classifying the diverse series of antifungal agents using ratio weighted penalized logistic regression	7
QSPR modelling for intrinsic viscosity in polymer–solvent combinations based on density functional theory	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
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods	6
A quantitative structural analysis of AR-42 derivatives as HDAC1 inhibitors for the identification of promising structural contributors	6
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS	6
Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study	6
Microwave-assisted organic synthesis, antimycobacterial activity, structure–activity relationship and molecular docking studies of some novel indole-oxadiazole hybrids	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
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	6
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method	6
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry	6
Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna	6
Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations	6
Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II	6
Modelling quantitative structure activity–activity relationships (QSAARs): auto-pass-pass, a new approach to fill data gaps in environmental risk assessment under the REACH regulation	6