Mixtures of QSAR models: Learning application domains of pK a predicto rs
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemometrics"
DOI: 10.1002/cem.3223
Abstract: Quantitative structure‐activity relationship models (QSAR models) predict the physical properties or biological effects based on physicochemical properties or molecular descriptors of chemical structures. Our work focuses on the construction of optimal linear and nonlinear weighted… read more here.
Keywords: qsar models; qsar model; application; qsar ... See more keywords
Using QSAR Models to Predict Mitochondrial Targeting by Small-Molecule Xenobiotics Within Living Cells.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1262-0_1
Abstract: Prediction of mitochondrial targeting, or prediction of exclusion from mitochondria, of small-molecule xenobiotics (biocides, drugs, probes, toxins) can be achieved using an algorithm derived from QSAR modeling. Application of the algorithm requires knowing the chemical… read more here.
Keywords: qsar models; using qsar; small molecule; mitochondrial targeting ... See more keywords
Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis.
Sign Up to like & getrecommendations! Published in 2019 at "Aquatic toxicology"
DOI: 10.1016/j.aquatox.2019.05.011
Abstract: Organic compounds (OCs) constitute an enormously large class of highly persistent and toxic chemicals widely used for various purposes throughout the world. Their increased detection in water bodies, mainly sewage treatment plants via industrial discharge,… read more here.
Keywords: developed models; qsar models; organic compounds; qsar modeling ... See more keywords
Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs).
Sign Up to like & getrecommendations! Published in 2020 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2020.126508
Abstract: Environmental transformation products of pesticides (ETPPs) have a great deal of ecological impact owing to their ability to cause toxicity to the aquatic organisms, which can then be translated to the humans. The limited experimental… read more here.
Keywords: qsar models; products pesticides; environmental transformation; toxicity ... See more keywords
Norm index-based QSAR models for acute toxicity of organic compounds toward zebrafish embryo.
Sign Up to like & getrecommendations! Published in 2020 at "Ecotoxicology and environmental safety"
DOI: 10.1016/j.ecoenv.2020.110946
Abstract: Zebrafish embryos are highly sensitive to toxicant exposure and have been used to evaluate the potential eco-toxicity caused by organic pollutants in the aquatic environment. This study was to develop four quantitative structure-activity relationship (QSAR)… read more here.
Keywords: toxicity; acute toxicity; qsar models; norm index ... See more keywords
QSAR models for the ozonation of diverse volatile organic compounds at different temperatures
Sign Up to like & getrecommendations! Published in 2024 at "RSC Advances"
DOI: 10.1039/d3ra08805g
Abstract: In order to assess the fate and persistence of volatile organic compounds (VOCs) in the atmosphere, it is necessary to determine their oxidation rate constants for their reaction with ozone (kO3). However, given that experimental… read more here.
Keywords: volatile organic; organic compounds; model; qsar models ... See more keywords
QSAR Models for Nitrogen Containing Monophosphonate and Bisphosphonate Derivatives as Human Farnesyl Pyrophosphate Synthase Inhibitors Based on Monte Carlo Method.
Sign Up to like & getrecommendations! Published in 2019 at "Drug research"
DOI: 10.1055/a-0652-5290
Abstract: Human farnesyl pyrophosphate synthase (hFPPS) is a well-settled therapeutic target and it is an enzyme of the mevalonate pathway which catalyzes the biosynthesis of the C-15 isoprenoid farnesyl pyrophosphate. QSAR studies by using Monte Carlo… read more here.
Keywords: farnesyl pyrophosphate; pyrophosphate synthase; qsar models; human farnesyl ... See more keywords
Combinatorial peptide library screening for discovery of diverse α-glucosidase inhibitors using molecular dynamics simulations and binary QSAR models
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1439403
Abstract: Human α-glucosidase is an enzyme involved in the catalytic cleavage of the glucoside bond and involved in numerous functionalities of the organism, as well as in the insurgence of diabetes mellitus 2 and obesity. Thus,… read more here.
Keywords: qsar models; molecular dynamics; binary qsar; combinatorial peptide ... See more keywords
Nucleobase sequence based building up of reliable QSAR models with the index of ideality correlation using Monte Carlo method
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2019.1656109
Abstract: Abstract This study describes in silico designing of aptamers against the influenza virus using Monte Carlo method. Aptamers are short, single-stranded oligonucleotides and these bind to an ample range of biologically important proteins which are… read more here.
Keywords: qsar models; carlo method; using monte; monte carlo ... See more keywords
Antibiotic discovery with artificial intelligence for the treatment of Acinetobacter baumannii infections
Sign Up to like & getrecommendations! Published in 2024 at "mSystems"
DOI: 10.1128/msystems.00325-24
Abstract: ABSTRACT Global challenges presented by multidrug-resistant Acinetobacter baumannii infections have stimulated the development of new treatment strategies. We reported that outer membrane protein W (OmpW) is a potential therapeutic target in A. baumannii. Here, a… read more here.
Keywords: acinetobacter baumannii; artificial intelligence; baumannii; baumannii infections ... See more keywords
Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry.
Sign Up to like & getrecommendations! Published in 2018 at "Current topics in medicinal chemistry"
DOI: 10.2174/1568026618666171212111018
Abstract: Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chemistry and computational toxicology for many years. Today, as the amount of chemicals is increasing dramatically, QSAR methods have become pivotal for… read more here.
Keywords: decision; qsar models; medicinal chemistry; chemistry ... See more keywords