{"title":"The future of antibiotics lies in combination treatments","authors":"A. Coates","doi":"10.4155/FDD-2019-0012","DOIUrl":"https://doi.org/10.4155/FDD-2019-0012","url":null,"abstract":"","PeriodicalId":73122,"journal":{"name":"Future drug discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.4155/FDD-2019-0012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42503250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Kaleb M. Naegeli, Tammy M. Havener, W. Y. Aw, E. Anderson, Dave Morris
{"title":"An open science rare diseases research initiative: the University of North Carolina Catalyst","authors":"Kaleb M. Naegeli, Tammy M. Havener, W. Y. Aw, E. Anderson, Dave Morris","doi":"10.4155/FDD-2019-0003","DOIUrl":"https://doi.org/10.4155/FDD-2019-0003","url":null,"abstract":"","PeriodicalId":73122,"journal":{"name":"Future drug discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.4155/FDD-2019-0003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42143506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
G. Ermondi, Maura Vallaro, G. Goetz, M. Shalaeva, G. Caron
Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds.
{"title":"Experimental lipophilicity for beyond Rule of 5 compounds","authors":"G. Ermondi, Maura Vallaro, G. Goetz, M. Shalaeva, G. Caron","doi":"10.4155/FDD-2019-0002","DOIUrl":"https://doi.org/10.4155/FDD-2019-0002","url":null,"abstract":"Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds.","PeriodicalId":73122,"journal":{"name":"Future drug discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.4155/FDD-2019-0002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47836784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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