Lorena Morschek, Jobst-Hendrik Schultz, Ricarda Wigbels, Nadja Gebhardt, Cassandra Derreza-Greeven, Hans-Christoph Friederich, Alexandra Noll, Inga Unger, Christoph Nikendei, Till Johannes Bugaj
Thrown in at the deep end: a qualitative study with physicians on the purpose and challenges of discharge interviews
Postgraduate medicine
recent workshop setubal portugal principles drafted assess suitability quantitative structureactivity relationships qsars assessing hazards risks chemicals present study applied setubal principles test validity three qsar expert systems validate results principles include mechanistic basis availability training set validation ecosar biowin derek windows mechanistic empirical basis ecosar training set qsar half structural fragments number chemicals training set 4 based structural fragments log kow ecosar uses linear regression predict ecotoxicity validating ecosar three valid classes results predictivity 64 biowin uses nonlinear regressions predict probability biodegradability based fragments molecular weight large training set predicts nonready biodegradability well derek windows predictions supported mechanistic rationale literature references structural alerts program developed training set positive negative toxicity data however support prediction limited number chemicals training set presented user derek windows predicts effects ifthen reasoning program predicts best mutagenicity carcinogenicity structural fragment ecosar derek windows needs evaluated validated separately