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- Eklund, Martin, et al.
(författare)
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Application of conformal prediction in QSAR
- 2012
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Ingår i: Artificial Intelligence Applications and Innovations. - Berlin, Heidelberg : Springer Berlin Heidelberg. - 9783642334115 ; , s. 166-175
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Konferensbidrag (refereegranskat)abstract
- 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.
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- Norinder, A, et al.
(författare)
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Costs for screening, intervention and hospital treatment generated by the Malmö Preventive Project: a large-scale community screening programme.
- 2002
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Ingår i: Journal of Internal Medicine. - : Wiley. - 1365-2796 .- 0954-6820. ; 251:1, s. 44-52
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Tidskriftsartikel (refereegranskat)abstract
- OBJECTIVES: The purpose of this study was to estimate retrospectively the costs of health care resources used in the Malmö Preventive Project, Sweden and estimate the costs of in-patient care that were avoided because of early intervention. SETTING AND SUBJECTS: A large-scale community intervention programme was conducted from 1974 to 1992 in Malmö, Sweden with the aim of reducing morbidity and mortality of cardiovascular diseases (CVD), alcohol related illnesses, and breast cancer. Between 1974 and 1992, 33 336 male and female subjects were screened for hypertension, hyperlipidaemia, type-2 diabetes and alcohol abuse. Intervention programmes that included life-style modifications, follow-up visits with physicians and nurses and drug therapy were offered to about 25% of screened subjects. METHODS: Recruitment costs were generated through out the screening period. Intervention costs were estimated for 5 years after screening. Excess in-patient care costs were estimated by subtracting hospital consumption for an unscreened, matched cohort from that of the screened cohort over follow-up periods of 13-19 years. Intervention and excess in-patient care costs were estimated until 1996. RESULTS: The net expenditures for recruitment and intervention was SEK253 million and saved costs for in-patient care of SEK143 millions (1998 prices). Considering the opportunity cost of the resources used in the study, the net cost rises to about SEK200 millions. CONCLUSIONS: The results suggest that only part of the intervention costs were offset by reduction in future morbidity health care costs. This is in line with results from prospective analyses of other primary prevention programmes.
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- Norinder, U, et al.
(författare)
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Prediction of ADMET Properties.
- 2006
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Ingår i: ChemMedChem. - 1860-7179. ; 1:9, s. 920-937
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Tidskriftsartikel (refereegranskat)
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- Sedzik, J, et al.
(författare)
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Statistical analysis and modelling of crystallization outcomes
- 1997
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Ingår i: JOURNAL OF APPLIED CRYSTALLOGRAPHY. - : MUNKSGAARD INT PUBL LTD. ; 30
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- This work describes a novel application of a recently developed statistical partial least-squares regression technique for the problem of establishing relationships between experimental variables in crystallization trials and the experimental results. To
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- Stålberg, Olle, et al.
(författare)
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Structure-interaction relationships between the bile acid GCA and pharmaceuticals using multivariate data analysis and capillary electrophoresis
- 2007
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Ingår i: Journal of Pharmaceutical Sciences. - : Elsevier BV. - 0022-3549 .- 1520-6017. ; 96:8, s. 2057-2073
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Tidskriftsartikel (refereegranskat)abstract
- Capillary electrophoresis (CE) has been used in an interaction study of 66 pharmaceutical compounds with the bile acid glycocholate (GCA). The developed method proved to have a high precision in its ability to determine the mobility of drugs in buffer and buffer bile acids solutions. The relationship between solute structure and interaction with GCA was studied using two-dimensional descriptors with the in-house software SELMA and a three-dimensional model (quantum mechanical descriptors) in combination with the experimental CE-interaction data. The multivariate analysis method used was projection to latent structures by means of partial least squares (PLS). Two selections of training and test set were used for evaluation of a two-class model on interaction data. In the first selection all observations were used for training set, for example, creating a model, and re-predicting the observations on the model. A successful prediction on 85% of the drugs was observed using this model. The second selection used the 21 first tested compounds in the training set, where 78% of the compounds were correctly predicted using the two-dimensional model (SELMA) on the remaining 45 compounds and, respectively, 82% using the three-dimensional (quantum mechanical) model. Analysis of the impact of the descriptors showed that descriptors relating to hydrophobicity have a large positive effect on the interaction. Descriptors relating to polar properties have a pronounced negative effect on the interaction of drugs with bile acids.
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- Sönströd, C., et al.
(författare)
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Pin-pointing concept descriptions
- 2010
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Ingår i: Proceedings of the IEEE International Conference on Systems, Man and Cybernetics. - 9781424465866
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)
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