Synthesis, crystal structure, and ADME prediction studies of novel imidazopyrimidines as antibacterial and cytotoxic agents
Sign Up to like & getrecommendations! Published in 2020 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.201900271
Abstract: In the present study, a novel series of polyfunctionalized imidazopyrimidines 6a–u and 9a–d were efficiently constructed by a domino reaction between 2‐imino‐6‐substituted‐2,3‐dihydropyrimidin‐4(1H)‐ones 4a–d or 8a–c and 2‐bromoacetophenones 5a–i under mild basic conditions. The synthesized series… read more here.
Keywords: structure adme; crystal structure; adme prediction; activity ... See more keywords
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets **
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Informatics"
DOI: 10.1002/minf.202400079
Abstract: ADME (Absorption, Distribution, Metabolism, Excretion) properties are key parameters to judge whether a drug candidate exhibits a desired pharmacokinetic (PK) profile. In this study, we tested multi‐task machine learning (ML) models to predict ADME and… read more here.
Keywords: task; adme prediction; multi task; experimental data ... See more keywords
A novel adaptive ensemble classification framework for ADME prediction
Sign Up to like & getrecommendations! Published in 2018 at "RSC Advances"
DOI: 10.1039/c8ra01206g
Abstract: It has now become clear that in silico prediction of ADME (absorption, distribution, metabolism, and elimination) characteristics is an important component of the drug discovery process. Therefore, there has been considerable interest in the development… read more here.
Keywords: ensemble classification; adme prediction; adme; novel adaptive ... See more keywords
Perspectives on the use of machine learning for ADME prediction at AstraZeneca
Sign Up to like & getrecommendations! Published in 2024 at "Xenobiotica"
DOI: 10.1080/00498254.2024.2352598
Abstract: Abstract A drug’s pharmacokinetic (PK) profile will determine its dose and the frequency of administration as well as the likelihood of observing any adverse drug reactions. It is important to understand these PK properties as… read more here.
Keywords: adme prediction; perspectives use; learning adme; machine ... See more keywords
Synthesis, Molecular Docking Studies and ADME Prediction of Some New Albendazole Derivatives as α-Glucosidase Inhibitors.
Sign Up to like & getrecommendations! Published in 2022 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2022.7387
Abstract: A series of novel 2-(substituted arylidene)-N-(5-(propylthio)-2,3-dihydro-1H-benzo[d]imidazol-2-yl)hydrazine-1-carboxamide derivatives 3a-i were synthesized via condensation of N-(5-(propylthio)-1H-benzo[d]imidazol-2-yl) hydrazinecarboxamide (2), with the corresponding ketone or aldehydes. The chemical structures of the compounds prepared were confirmed by analytical and spectral… read more here.
Keywords: molecular docking; prediction new; studies adme; synthesis molecular ... See more keywords