In Silico Prediction of Metabolic Epoxidation for Drug-like Molecules via Machine Learning Methods.
Sign Up to like & getrecommendations! Published in 2020 at "Molecular informatics"
DOI: 10.1002/minf.201900178
Abstract: Epoxidation is one of the reactions in drug metabolism. Since epoxide metabolites would bind with proteins or DNA covalently, drugs should avoid epoxidation metabolism in the body. Due to the instability of epoxide, it is… read more here.
Keywords: machine learning; drug; epoxidation; learning methods ... See more keywords
Use of Lhasa Limited Products for the In Silico Prediction of Drug Toxicity.
Sign Up to like & getrecommendations! Published in 2022 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1960-5_17
Abstract: Lhasa Limited have had a role in the in silico prediction of drug and other chemical toxicity for over 30 years. This role has always been multifaceted, both as a provider of predictive software such as… read more here.
Keywords: toxicity; silico prediction; prediction drug; lhasa limited ... See more keywords
In silico prediction models for thyroid peroxidase inhibitors and their application to synthetic flavors
Sign Up to like & getrecommendations! Published in 2022 at "Food Science and Biotechnology"
DOI: 10.1007/s10068-022-01041-y
Abstract: Systematic toxicity tests are often waived for the synthetic flavors as they are added in a very small amount in foods. However, their safety for some endpoints such as endocrine disruption should be concerned as… read more here.
Keywords: synthetic flavors; models thyroid; prediction models; silico prediction ... See more keywords
In silico prediction of human genes as potential targets for rice miRNAs
Sign Up to like & getrecommendations! Published in 2020 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2020.107305
Abstract: BACKGROUND Exogenous microRNAs (miRNAs) enter the human body through food, and their effects on metabolic processes can be considerable. It is important to determine which miRNAs from plants affect the expression of human genes and… read more here.
Keywords: osa; human genes; binding sites; mrnas human ... See more keywords
In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation
Sign Up to like & getrecommendations! Published in 2020 at "Heliyon"
DOI: 10.1016/j.heliyon.2020.e04720
Abstract: Literature reported that nsp3 of CHIKV is an important target for the designing of drug as it involves in the replication, survival etc. Herein, about eighteen million molecules available in the ZINC database are filtered… read more here.
Keywords: chikv; target; nsp3 chikv; drug ... See more keywords
A Refined Nontarget Workflow for the Investigation of Metabolites through the Prioritization by in Silico Prediction Tools.
Sign Up to like & getrecommendations! Published in 2019 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.9b01218
Abstract: The application of nontargeted strategies based on high-resolution mass spectrometry (HRMS) directed toward the discovery of metabolites of known contaminants in fish is an interesting alternative to true nontarget screening. To reduce prolonged and costly… read more here.
Keywords: tools refined; nontarget workflow; refined nontarget; prediction tools ... See more keywords
In Silico Prediction of Human Intravenous Pharmacokinetic Parameters with Improved Accuracy
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00300
Abstract: Human pharmacokinetics is of great significance in the selection of drug candidates, and in silico estimation of pharmacokinetic parameters in the early stage of drug development has become the trend of drug research owing to… read more here.
Keywords: prediction human; human intravenous; accuracy; silico prediction ... See more keywords
In silico prediction of high-resolution Hi-C interaction matrices
Sign Up to like & getrecommendations! Published in 2019 at "Nature Communications"
DOI: 10.1038/s41467-019-13423-8
Abstract: The three-dimensional (3D) organization of the genome plays an important role in gene regulation bringing distal sequence elements in 3D proximity to genes hundreds of kilobases away. Hi-C is a powerful genome-wide technique to study… read more here.
Keywords: resolution; hic reg; high resolution; silico prediction ... See more keywords
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts.
Sign Up to like & getrecommendations! Published in 2018 at "Toxicology research"
DOI: 10.1039/c7tx00259a
Abstract: Genotoxicity tests can detect compounds that have an adverse effect on the process of heredity. The in vivo micronucleus assay, a genotoxicity test method, has been widely used to evaluate the presence and extent of… read more here.
Keywords: machine; machine learning; genotoxicity; chemical ... See more keywords
In silico prediction and interaction of resveratrol on methyl-CpG binding proteins by molecular docking and MD simulations study
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DOI: 10.1039/d2ra00432a
Abstract: Resveratrol enhances the BRCA1 gene expression and the MBD family of proteins bind to the promoter region of the BRCA1 gene. However, the molecular interaction is not yet reported. Here we have analyzed the binding… read more here.
Keywords: molecular docking; interaction; resveratrol; prediction interaction ... See more keywords
In silico prediction of post-translational modifications in therapeutic antibodies
Sign Up to like & getrecommendations! Published in 2022 at "mAbs"
DOI: 10.1080/19420862.2021.2023938
Abstract: ABSTRACT Monoclonal antibodies are susceptible to chemical and enzymatic modifications during manufacturing, storage, and shipping. Deamidation, isomerization, and oxidation can compromise the potency, efficacy, and safety of therapeutic antibodies. Recently, in silico tools have been… read more here.
Keywords: therapeutic antibodies; translational modifications; prediction post; post translational ... See more keywords