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
Implementation of pharmacophore-based 3D QSAR model and scaffold analysis in order to excavate pristine ALK inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Medicinal Chemistry Research"
DOI: 10.1007/s00044-019-02410-9
Abstract: The utilisation of anaplastic lymphoma kinase (ALK) inhibitors has unveiled a magnificent clinical activity in ALK-positive non-small cell lung cancer (NSCLC), as well as against the sanctuary site of CNS in selected patients. However, the… read more here.
Keywords: alk inhibitors; order; alk; analysis ... See more keywords
The investigation of influencing factors on the degradation of sulfonamide antibiotics in iron-impregnated biochar-activated urea-hydrogen peroxide system: A QSAR study.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2022.128269
Abstract: Iron-impregnated biochar-activated urea-hydrogen peroxide (FB-activated UHP) is a potential in-situ technology for simultaneously reducing soil sulfonamide antibiotic contaminants and improving soil fertility. To better understand the degradation of sulfonamide antibiotics by FB-activated UHP, a two-dimensional… read more here.
Keywords: hydrogen; qsar model; sulfonamide antibiotics; degradation ... See more keywords
Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00521
Abstract: The Sigma 1 Receptor (S1R) has attracted intense interest as a pharmaceutical target for various therapeutic indications, including the treatment of neuropathic pain and the potentiation of opioid analgesia. Efforts by drug developers to rationally… read more here.
Keywords: s1r antagonists; qsar model; structurally diverse; model ... See more keywords
Experimentally Validated QSAR Model for Surface pKa Prediction of Heterolipids Having Potential as Delivery Materials for Nucleic Acid Therapeutics
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DOI: 10.1021/acsomega.0c04931
Abstract: The application of lipid-based drug delivery technologies for bioavailability enhancement of drugs has led to many successful products in the market for clinical use. Recent studies on amine-containing heterolipid-based synthetic vectors for delivery of siRNA… read more here.
Keywords: delivery; qsar model; model; pka ... See more keywords
Discovery of Novel Inhibitors of Bacterial DNA Gyrase Using a QSAR-Based Approach
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04310
Abstract: Type II topoisomerases like DNA gyrase initiate ATP-dependent negative supercoils in bacterial DNA. It is critical in all of the bacteria but is missing from eukaryotes, making it a striking target for antibacterials. Ciprofloxacin is… read more here.
Keywords: bacterial dna; dna gyrase; gyrase; qsar model ... See more keywords
Removal of Targeted Pharmaceuticals and Personal Care Products from Wastewater Treatment Plants using QSAR Model
Sign Up to like & getrecommendations! Published in 2021 at "Current Analytical Chemistry"
DOI: 10.2174/1573411016666200211093045
Abstract: Because of their intrinsic ability to induce physiological effects in humans at low doses, pharmaceuticals and personal care products (PPCPs) are a unique group of emerging environmental pollutants. A number of studies have confirmed the… read more here.
Keywords: personal care; removal; qsar model; model ... See more keywords
3D,2D-QSAR study and docking of novel quinazolines as potential target drugs for osteosarcoma
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2023.1124895
Abstract: Background: Quinazolines are an important class of benzopyrimidine heterocyclic compounds with a promising antitumor activity that can be used for the design and development of osteosarcoma target compounds. Objective: To predict the compound activity of… read more here.
Keywords: activity; compound activity; target; qsar model ... See more keywords
Non-Linear Quantitative Structure–Activity Relationships Modelling, Mechanistic Study and In-Silico Design of Flavonoids as Potent Antioxidants
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms20092328
Abstract: In this work, we developed quantitative structure–activity relationships (QSAR) models for prediction of oxygen radical absorbance capacity (ORAC) of flavonoids. Both linear (partial least squares—PLS) and non-linear models (artificial neural networks—ANNs) were built using parameters… read more here.
Keywords: activity relationships; quantitative structure; qsar model; non linear ... See more keywords
The Universal 3D QSAR Model for Dopamine D2 Receptor Antagonists
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms20184555
Abstract: In order to search for novel antipsychotics acting through the D2 receptor, it is necessary to know the structure–activity relationships for dopamine D2 receptor antagonists. In this context, we constructed the universal three-dimensional quantitative structure–activity… read more here.
Keywords: receptor; receptor antagonists; qsar model; dopamine receptor ... See more keywords
Design and Screening of New Lead Compounds for Autism Based on QSAR Model and Molecular Docking Studies
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27217285
Abstract: The purpose of the present study aims to develop a satisfactory model for predicting pro-social and pro-cognitive effects on azinesulfonamides of cyclic amine derivatives as potential antipsychotics. The three dimensional-quantitative structure affinity relationship (3D-QSAR) study… read more here.
Keywords: lead compounds; screening new; model; new lead ... See more keywords