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 2020-04-01 to 2024-04-01.)

Article	Citations
Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) enzyme inhibitors against SARS-CoV diseas	53
Chemometric methods in antimalarial drug design from 1,2,4,5-tetraoxanes analogues	42
Cell-based multi-target QSAR model for design of virtual versatile inhibitors of liver cancer cell lines	26
Extending the identification of structural features responsible for anti-SARS-CoV activity of peptide-type compounds using QSAR modelling	24
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	23
A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants	23
Optimizing cardio, hepato and phospholipidosis toxicity of the Bedaquiline by chemoinformatics and molecular modelling approach	22
QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation	21
Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation	21
Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish	19
Application of cross-validation strategies to avoid overestimation of performance of 2D-QSAR models for the prediction of aquatic toxicity of chemical mixtures	17
QSAR model for predicting neuraminidase inhibitors of influenza A viruses (H1N1) based on adaptive grasshopper optimization algorithm	17
Revealing binding selectivity of inhibitors toward bromodomain-containing proteins 2 and 4 using multiple short molecular dynamics simulations and free energy analyses	16
Structure-based discovery of interleukin-33 inhibitors: a pharmacophore modelling, molecular docking, and molecular dynamics simulation approach	16
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds	15
The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors	15
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis	14
Probing molecular mechanism of inhibitor bindings to bromodomain-containing protein 4 based on molecular dynamics simulations and principal component analysis	14
Implementation of ensemble methods on QSAR Study of NS3 inhibitor activity as anti-dengue agent	14
CORAL: Monte Carlo based global QSAR modelling of Bruton tyrosine kinase inhibitors using hybrid descriptors	13
Sample-size dependence of validation parameters in linear regression models and in QSAR	12
SAR and QSAR research on tyrosinase inhibitors using machine learning methods	12
QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors	11
Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons	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
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
Identification of structural fingerprints for ABCG2 inhibition by using Monte Carlo optimization, Bayesian classification, and structural and physicochemical interpretation (SPCI) analysis	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
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities	8
Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach	8
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds	8
Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations	8
Applying comparative molecular modelling techniques on diverse hydroxamate-based HDAC2 inhibitors: an attempt to identify promising structural features for potent HDAC2 inhibition	8
Discovery of benzothiazole-based thiazolidinones as potential anti-inflammatory agents: anti-inflammatory activity, soybean lipoxygenase inhibition effect and molecular docking studies	8
Using in silico modelling and FRET-based assays in the discovery of novel FDA-approved drugs as inhibitors of MERS-CoV helicase	8
Exploring RdRp–remdesivir interactions to screen RdRp inhibitors for the management of novel coronavirus 2019-nCoV	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
iORI-ENST: identifying origin of replication sites based on elastic net and stacking learning	7
Design of phosphoryl containing podands with Li⁺/Na⁺ selectivity using machine learning	7
QSPR modelling for intrinsic viscosity in polymer–solvent combinations based on density functional theory	7
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential	7
Quantitative structure-activity relationship model for classifying the diverse series of antifungal agents using ratio weighted penalized logistic regression	7
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay	7
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
Decoding molecular mechanism underlying binding of drugs to HIV-1 protease with molecular dynamics simulations and MM-GBSA calculations	6
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method	6
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods	6
2D QSAR studies on a series of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one as CETP inhibitors	6
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS	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
In silico guided design of non-covalent inhibitors of DprE1: synthesis and biological evaluation	6
Molecular docking-based classification and systematic QSAR analysis of indoles as Pim kinase inhibitors	6
QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis	6
Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna	5
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	5
Comparison of statistical methods for predicting penetration capacity of drugs into human breast milk using physicochemical, pharmacokinetic and chromatographic descriptors	5
Pharmacophore-based identification and in vitro validation of apoptosis inducers as anticancer agents	5
Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives	5
9-Arylimino noscapinoids as potent tubulin binding anticancer agent: chemical synthesis and cellular evaluation against breast tumour cells	5
Classification-based QSARs for predicting dietary biomagnification in fish	5
A quantitative structural analysis of AR-42 derivatives as HDAC1 inhibitors for the identification of promising structural contributors	5
Computational screening of natural and natural-like compounds to identify novel ligands for sigma-2 receptor	5
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors	5
Autoignition temperature: comprehensive data analysis and predictive models	4
QSPR modelling for investigation of different properties of aminoglycoside-derived polymers using 2D descriptors	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
3D-QSAR-based design, synthesis and biological evaluation of 2,4-disubstituted quinoline derivatives as antimalarial agents	4
In silico prediction of mosquito repellents for clothing application	4
QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors	4

Theoretically exploring selective-binding mechanisms of BRD4 through integrative computational approaches	4
Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology	4
Identification of novel inhibitors targeting TIRAP interactions with BTK and PKCδ in inflammation through an in silico approach	4
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry	4
Carcinogenicity prediction using the index of ideality of correlation	4
Endocrine disruption: the noise in available data adversely impacts the models’ performance	4
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment	4
Computational study on subfamilies of piperidine derivatives: QSAR modelling, model external verification, the inter-subset similarity determination, and structure-based drug designing	4
Hybrid consensus and k-nearest neighbours (kNN) strategies to classify dual BRD4/PLK1 inhibitors	4
Prediction of acute toxicity to Daphnia magna and interspecific correlation: a global QSAR model and a Daphnia-minnow QTTR model	4
Quantitative structure–property relationship of distribution coefficients of organic compounds	3
QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study	3
Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree	3
An improved opposition-based crow search algorithm for biodegradable material classification	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
Publicly available QSPR models for environmental media persistence	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
Unsupervised machine learning, QSAR modelling and web tool development for streamlining the lead identification process of antimalarial flavonoids	3
QSAR models for insecticidal properties of plant essential oils on the housefly (Musca domestica L.)	3
Molecular docking-based interactions in QSAR studies on Mycobacterium tuberculosis ATP synthase inhibitors	3
Combined 4D-QSAR and target-based approaches for the determination of bioactive Isatin derivatives	3
Two spectral QSPR models of porphyrin macromolecules for chelating heavy metals and different ligands released from industrial solvents: CH₂Cl₂, CHCl₃ and toluene	3
iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree	3
Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II	3
Identification of selective Lyn inhibitors from the chemical databases through integrated molecular modelling approaches	3
E-pharmacophore based screening to identify potential HIV-1 gp120 and CD4 interaction blockers for wild and mutant types	3
Computer-aided discovery of pleiotropic effects: Anti-inflammatory action of dithioloquinolinethiones as a case study	3
Molecular modelling on multiepitope-based vaccine against SARS-CoV-2 using immunoinformatics, molecular docking, and molecular dynamics simulation	3
Computational exploration and anti-mycobacterial activity of potential inhibitors of Mycobacterium tuberculosis acetyl coenzyme A carboxylase as anti-tubercular agents	3
Ranked binding energies of residues and data fusion to identify the active and selective pyrimidine-based Janus kinases 3 (JAK3) inhibitors	3
A comparative quantitative structural assessment of benzothiazine-derived HDAC8 inhibitors by predictive ligand-based drug designing approaches	3
First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis	3
Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models	3