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A comparative study on the removal of dyes from wastewater by nascent-state manganese dioxide and ferric hydroxide under acidic conditions


QSAR Studies on Neuraminidase Inhibitors as Anti-influenza Agents

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QSAR Studies to Predict Activity of HSP90 Inhibitors.


Descriptor-Free QSAR: Effectiveness and Screening for Putative Inhibitors of FGFR1

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Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets



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QSAR Modeling of SARS‐CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2


Shedding light on “Black Box” machine learning models for predicting the reactivity of HO radicals toward organic compounds

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In-silico studies and wet lab validation of Camptothecin derivatives for anti-cancer activity against liver (HepG2) and lung (A549) cancer cell lines.


In silico drug discovery of Acetylcholinesterase and Butyrylcholinesterase enzymes inhibitors based on Quantitative Structure-Activity Relationship (QSAR) and drug-likeness evaluation

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QSAR-based Physicochemical Properties of Isothiocyanate Antimicrobials against Gram-Negative and Gram-Positive Bacteria


Molecular fingerprint-based machine learning assisted QSAR model development for prediction of ionic liquid properties

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Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach


Computational strategies towards developing novel SARS-CoV-2 Mpro inhibitors against COVID-19

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Binary and multi-class classification for androgen receptor agonists, antagonists and binders.


Synthesis, QSAR modeling and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A2A receptor antagonists.

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QSAR Studies on Neuraminidase Inhibitors as Anti-influenza Agents


Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1

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Application of QSAR for the identification of key molecular fragments and reliable predictions of effects of textile dyes on growth rate and biomass values of Raphidocelis subcapitata.


Quantitative structure-activity relationship study on the MMP-13 inhibitory activity of fused pyrimidine derivatives possessing a 1,2,4-Triazol-3-yl group as a ZBG

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Regression QSAR Models for Predicting HIV-1 Integrase Inhibitors


Regression QSAR Models for Predicting HIV-1 Integrase Inhibitors

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Network-based piecewise linear regression for QSAR modelling


Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies

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Development of potential therapeutics for pain treatment by inducing Sigma 1 receptor antagonism – in silico approach


In silico development of potential therapeutic for the pain treatment by inhibiting voltage-gated sodium channel 1.7

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3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity


Practical constraints with machine learning in drug discovery

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SMILES-based QSAR and molecular docking study of xanthone derivatives as α-glucosidase inhibitors.


The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors

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Hybrid In Silico and TR-FRET-Guided Discovery of Novel BCL-2 Inhibitors.


The Position of ADME Predictions in Multi-Objective QSAR

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Artificial Intelligence Paradigm for Ligand-Based Virtual Screening on the Drug Discovery of Type 2 Diabetes Mellitus


Artificial intelligence paradigm for ligand-based virtual screening on the drug discovery of type 2 diabetes mellitus

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Key structural features that determine the selectivity of UV/acetylacetone for the degradation of aromatic pollutants when compared to UV/H2O2.


Two-dimensional and Three-dimensional quantitative structure-activity relationship models for the degradation of organophosphate flame retardants during supercritical Water oxidation.

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In Silico Screening of Novel α1-GABAA Receptor PAMs towards Schizophrenia Based on Combined Modeling Studies of Imidazo [1,2-a]-Pyridines


Exploration of Novel Xanthine Oxidase Inhibitors Based on 1,6-Dihydropyrimidine-5-Carboxylic Acids by an Integrated in Silico Study

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Surface functional groups determine adsorption of pharmaceuticals and personal care products on polypropylene microplastics.


Quantum and Structural Molecular Fragment models used to predict anti-inflammatory activity

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Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods


A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

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Integrated computational approaches on pyrazoline derivatives as B-Raf kinase inhibitors for the development of novel anticancer agents


Occurrence of carbamazepine, diclofenac, and their related metabolites and transformation products in a French aquatic environment and preliminary risk assessment.


Benchmarks for interpretation of QSAR models


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10.1016/j.aquatox.2021.105774

Identification and regulation of ecotoxicity of polychlorinated naphthalenes to aquatic food Chain (green algae-Daphnia magna-fish).


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10.1016/j.scitotenv.2021.148820

Predicting zebrafish (Danio rerio) embryo developmental toxicity through a non-conformational QSAR approach.



Machine Learning Methods to Predict the Terrestrial and Marine Origin of Natural Products



Development of QSAR ensemble models for predicting the PAMPA Effective Permeability of new, non-peptidic leads with potential antiviral activity against the coronavirus SARS-CoV-2.



SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens.



AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery


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10.1016/j.molstruc.2020.129127

Identify of promising isoquinolone JNK1 inhibitors by combined application of 3D-QSAR, molecular docking and molecular dynamics simulation approaches


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10.33774/chemrxiv-2021-qvhml

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design


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10.1080/15287394.2021.1956660

Validation of Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) approaches as alternatives to skin sensitization risk assessment


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10.1016/j.molstruc.2020.129156

Drug design of new sigma-1 antagonists against neuropathic pain: A QSAR study using partial least squares and artificial neural networks



QSAR-Based Computational Approaches to Accelerate the Discovery of Sigma-2 Receptor (S2R) Ligands as Therapeutic Drugs


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10.1016/J.ARABJC.2021.103144

Molecular description of pyrimidine-based inhibitors with activity against FAK combining 3D-QSAR analysis, molecular docking and molecular dynamics



Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model


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10.1093/bioinformatics/btab659

Accelerating Big Data Quantitative Structure-Activity Prediction through LASSO-Random Forest Algorithm.


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10.3724/SP.J.1123.2020.06011

[Ensemble hologram quantitative structure activity relationship model of the chromatographic retention index of aldehydes and ketones].



Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening



Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models


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10.1080/1062936X.2021.1950832

Double focus in the modelling of anti-influenza properties of 2-iminobenzimidazolines: pharmacology and toxicology



Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases


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10.26434/CHEMRXIV.14739423.V1

Combined Ligand and Structure Based Approaches Towards Developing Novel Renin Inhibitors for the Treatment of Hypertension



Effects of Phthalate Esters (PAEs) on Cell Viability and Nrf2 of HepG2 and 3D-QSAR Studies



Multiple QSAR and molecular modelling for identification of potent human adenovirus inhibitors


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10.1080/07391102.2021.1875880

In silico design of novel FAK inhibitors using integrated molecular docking, 3D-QSAR and molecular dynamics simulation studies.


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10.1016/j.ecoenv.2021.112357

Probing nano-QSAR to assess the interactions between carbon nanoparticles and a SARS-CoV-2 RNA fragment



Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates.



Development of 3D-QSAR models for predicting the activities of chemicals to stimulate muscle growth via β2-adrenoceptor.



Ranking-Oriented Quantitative Structure–Activity Relationship Modeling Combined with Assay-Wise Data Integration



QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach.


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10.1016/j.bioorg.2021.104689

Combined 3D-QSAR and docking analysis for the design and synthesis of chalcones as potent and selective monoamine oxidase B inhibitors.



QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction.



Benchmarks for interpretation of QSAR models



QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human N-Myristoyltransferase (Hs-NMT) Inhibitors



Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis


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10.2174/2666001601666210222090518

QSAR Analysis of Quinazolinyl-arylurea Derivatives as Potential Anti-Cancer Agents: GA-MLR Chemometric Approach



In silico modelling of acute toxicity of 1, 2, 4-triazole antifungal agents towards zebrafish (Danio rerio) embryos: Application of the Small Dataset Modeller tool.


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10.1016/J.JHAZMAT.2021.126116

Functional modification of HHCB: Strategy for obtaining environmentally friendly derivatives.


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10.1016/J.MOLSTRUC.2021.131025

Docking-based 3D-QSAR, molecular dynamics simulation studies and virtual screening of novel ONC201 analogues targeting Mitochondrial ClpP



Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?


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Qsar Models Qsar 모델


Qsar Models Qsar 모델
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