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 2020-11-01 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
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
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
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	15
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
Sample-size dependence of validation parameters in linear regression models and in QSAR	13
SAR and QSAR research on tyrosinase inhibitors using machine learning methods	12
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
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
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
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
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
Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach	9

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
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
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
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
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
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