Generalized Workflow for Generating Highly Predictive in Silico Off‑Target Activity Models

Chemical structure data and corresponding measured bioactivities of compounds are nowadays easily available from public and commercial databases. However, these databases contain heterogeneous data from different laboratories determined under different protocols and, in addition, sometimes even erro...

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Veröffentlicht in:	Journal of chemical information and modeling 2014-09, Vol.54 (9), p.2411-2422
Hauptverfasser:	Anger, Lennart T, Wolf, Antje, Schleifer, Klaus-Juergen, Schrenk, Dieter, Rohrer, Sebastian G
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Artificial Intelligence Chemicals Classification Computer Simulation Models, Theoretical R&D Research & development Toxicity
Online-Zugang:	Volltext
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