Predicting error bars for QSAR models

Timon Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, Klaus Muller

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Unfavorable physicochemical properties often cause drug failures. It is therefore important to take lipophilicity and water solubility into account early on in lead discovery. This study presents log D7 models built using Gaussian Process regression, Support Vector Machines, decision trees and ridge regression algorithms based on 14556 drug discovery compounds of Bayer Schering Pharma. A blind test was conducted using 7013 new measurements from the last months. We also present independent evaluations using public data. Apart from accuracy, we discuss the quality of error bars that can be computed by Gaussian Process models, and ensemble and distance based techniques for the other modelling approaches.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages158-167
Number of pages10
Volume940
DOIs
Publication statusPublished - 2007 Dec 1
Externally publishedYes
Event3rd International Symposium on Computational Life Science, CompLife 2007 - Utrecht, Netherlands
Duration: 2007 Oct 42007 Oct 5

Other

Other3rd International Symposium on Computational Life Science, CompLife 2007
CountryNetherlands
CityUtrecht
Period07/10/407/10/5

Fingerprint

regression analysis
drugs
ridges
solubility
evaluation
causes
water

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Schroeter, T., Schwaighofer, A., Mika, S., Ter Laak, A., Suelzle, D., Ganzer, U., ... Muller, K. (2007). Predicting error bars for QSAR models. In AIP Conference Proceedings (Vol. 940, pp. 158-167) https://doi.org/10.1063/1.2793398

Predicting error bars for QSAR models. / Schroeter, Timon; Schwaighofer, Anton; Mika, Sebastian; Ter Laak, Antonius; Suelzle, Detlev; Ganzer, Ursula; Heinrich, Nikolaus; Muller, Klaus.

AIP Conference Proceedings. Vol. 940 2007. p. 158-167.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Schroeter, T, Schwaighofer, A, Mika, S, Ter Laak, A, Suelzle, D, Ganzer, U, Heinrich, N & Muller, K 2007, Predicting error bars for QSAR models. in AIP Conference Proceedings. vol. 940, pp. 158-167, 3rd International Symposium on Computational Life Science, CompLife 2007, Utrecht, Netherlands, 07/10/4. https://doi.org/10.1063/1.2793398
Schroeter T, Schwaighofer A, Mika S, Ter Laak A, Suelzle D, Ganzer U et al. Predicting error bars for QSAR models. In AIP Conference Proceedings. Vol. 940. 2007. p. 158-167 https://doi.org/10.1063/1.2793398
Schroeter, Timon ; Schwaighofer, Anton ; Mika, Sebastian ; Ter Laak, Antonius ; Suelzle, Detlev ; Ganzer, Ursula ; Heinrich, Nikolaus ; Muller, Klaus. / Predicting error bars for QSAR models. AIP Conference Proceedings. Vol. 940 2007. pp. 158-167
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