Abstract
Validation of predicitve modelling techniques in drug design – influence of test set composition
Highlights
4th German Conference on Chemoinformatics: 22
In chemoinformatics and in the analysis of Quantitative Structure-Activity Relationships (QSAR) experimental data of a molecular property of interest are routinely mathematically related to a set of carefully chosen structure descriptors which represent the molecules under study
In a typical model building process the data analyst needs to make several decisions with respect to model complexity and model parameters. These decisions are data-driven which makes some form of internal validation necessary to obtain information how the model complexity or model parameters should be set to achieve good predictivity
Summary
4th German Conference on Chemoinformatics: 22. CIC-Workshop Frank Oellien Meeting abstracts – A single PDF containing all abstracts in this Supplement is available here. http://www.biomedcentral.com/content/pdf/1752-153X-3-S1-info.pdf . Address: Magnus Matz, Institut für Pharmazeutische Chemie, Technische Universität Braunschweig, Beethovenstr. * Corresponding author from 4th German Conference on Chemoinformatics Goslar, Germany. Published: 5 June 2009 Chemistry Central Journal 2009, 3(Suppl 1):P64 doi:10.1186/1752-153X-3-S1-P64
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