Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules

A valid PLS-DA model to predict attrition in pre-clinical toxicology for basic oral candidate drugs was built. A combination of aromatic/aliphatic balance, flatness, charge distribution and size descriptors helped predict the successful progression of compounds through a wide range of toxicity testi...

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Veröffentlicht in:	Bioorganic & medicinal chemistry letters 2011-10, Vol.21 (19), p.5673-5679
Hauptverfasser:	Luker, Tim, Alcaraz, Lilian, Chohan, Kamaldeep K., Blomberg, Niklas, Brown, Dearg S., Butlin, Roger J., Elebring, Thomas, Griffin, Andrew M., Guile, Simon, St-Gallay, Stephen, Swahn, Britt-Marie, Swallow, Steve, Waring, Michael J., Wenlock, Mark C., Leeson, Paul D.
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Attrition Biological and medical sciences Calculated descriptors Candidate drugs chemists Discriminant Analysis Drug Design Drug Evaluation, Preclinical - methods Drug Industry - methods Drug toxicity and drugs side effects treatment drugs guidelines Humans Medical sciences Miscellaneous (drug allergy, mutagens, teratogens...) Models, Statistical Molecular Structure Pharmaceutical Preparations - chemistry Pharmaceutical Preparations - metabolism Pharmacology. Drug treatments Predictive models toxicity testing Toxicity Tests - methods Toxicology
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