Application of conformal prediction in QSAR
2012 (English)In: Artificial Intelligence Applications and Innovations: AIAI 2012 International Workshops: AIAB, AIeIA, CISE, COPA, IIVC, ISQL, MHDW, and WADTMB, Halkidiki, Greece, September 27-30, 2012, Proceedings, Part II / [ed] Lazaros Iliadis, Ilias Maglogiannis, Harris Papadopoulos, Kostas Karatzas, Spyros Sioutas, 2012, no PART 2, 166-175 p.Conference paper (Refereed)
QSAR modeling is a method for predicting properties, e.g. the solubility or toxicity, of chemical compounds using statistical learning techniques. QSAR is in widespread use within the pharmaceutical industry to prioritize compounds for experimental testing or to alert for potential toxicity. However, predictions from a QSAR model are difficult to assess if their prediction intervals are unknown. In this paper we introduce conformal prediction into the QSAR field to address this issue. We apply support vector machine regression in combination with two nonconformity measures to five datasets of different sizes to demonstrate the usefulness of conformal prediction in QSAR modeling. One of the nonconformity measures provides prediction intervals with almost the same width as the size of the QSAR models' prediction errors, showing that the prediction intervals obtained by conformal prediction are efficient and useful.
Place, publisher, year, edition, pages
2012. no PART 2, 166-175 p.
, IFIP Advances in Information and Communication Technology, ISSN 1868-4238 ; 382 AICT
Medical and Health Sciences
IdentifiersURN: urn:nbn:se:uu:diva-193891DOI: 10.1007/978-3-642-33412-2_17ISBN: 9783642334115OAI: oai:DiVA.org:uu-193891DiVA: diva2:604919
8th International Workshop on Artificial Intelligence Applications and Innovations, AIAI 2012: AIAB, AIeIA, CISE, COPA, IIVC, ISQL, MHDW, and WADTMB, 27 September 2012 through 30 September 2012, Halkidiki