Synergistic Computational Modeling Approaches as Team Players in the Game of Solubility Predictions

dc.accessRightsAnonymous*
dc.audienceScienceen_US
dc.contributor.authorKuentz, Martin
dc.date.accessioned2021-05-10T07:41:35Z
dc.date.available2021-05-10T07:41:35Z
dc.date.issued2020-11-17
dc.description.abstractSeveral approaches to predict and model drug solubility have been used in the drug discovery and development processes during the last decades. Each of these approaches have their own benefits and place, and are typically used as standalone approaches rather than in concert. The synergistic effects of these are often overlooked, partly due to the need of computational experts to perform the modeling and simulations as well as analyzing the data obtained. Here we provide our views on how these different approaches can be used to retrieve more information on drug solubility, ranging from multivariate data analysis over thermodynamic cycle modeling to molecular dynamics simulations. We are discussing aqueous solubility as well as solubility in more complex mixed solvents and media with colloidal structures present. We conclude that the field of computational pharmaceutics is in its early days but with a bright future ahead. However, education of computational formulators with broad knowledge of modeling and simulation approaches is imperative if computational pharmaceutics is to reach its full potential.en_US
dc.description.urihttps://pubmed.ncbi.nlm.nih.gov/33217423/en_US
dc.identifier.doi10.1016/j.xphs.2020.10.068
dc.identifier.issn0022-3549
dc.identifier.issn1520-6017
dc.identifier.urihttps://irf.fhnw.ch/handle/11654/32423
dc.issue1en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Pharmaceutical Sciencesen_US
dc.subjectColloid(s)en_US
dc.subjectComputational ADMEen_US
dc.subjectDissolutionen_US
dc.subjectDrug-excipient interaction(s)en_US
dc.subjectLipid-based formulation(s)en_US
dc.subjectSolubilityen_US
dc.subjectSolubilizationen_US
dc.titleSynergistic Computational Modeling Approaches as Team Players in the Game of Solubility Predictionsen_US
dc.type01A - Beitrag in wissenschaftlicher Zeitschrift
dc.volume110en_US
dspace.entity.typePublication
fhnw.InventedHereYesen_US
fhnw.IsStudentsWorknoen_US
fhnw.PublishedSwitzerlandYesen_US
fhnw.ReviewTypeAnonymous ex ante peer review of a complete publicationen_US
fhnw.affiliation.hochschuleHochschule für Life Sciencesde_CH
fhnw.affiliation.institutInstitut für Pharma Technologyde_CH
fhnw.pagination22-34en_US
fhnw.publicationOnlineJaen_US
fhnw.publicationStatePublisheden_US
relation.isAuthorOfPublication68819448-8611-488b-87bc-1b1cf9a6a1b4
relation.isAuthorOfPublication.latestForDiscovery68819448-8611-488b-87bc-1b1cf9a6a1b4
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