Using Conformal Prediction to Prioritize Compound Synthesis in Drug Discovery

Ernst Ahlberg, Susanne Winiwarter, Henrik Boström, Henrik Linusson, Tuve Löfström, Ulf Norinder, Ulf Johansson, Ola Engkvist, Oscar Hammar, Claus Bendtsen, Lars Carlsson
2017 International Symposium on Conformal and Probabilistic Prediction with Applications  
The choice of how much money and resources to spend to understand certain problems is of high interest in many areas. This work illustrates how computational models can be more tightly coupled with experiments to generate decision data at lower cost without reducing the quality of the decision. Several different strategies are explored to illustrate the trade off between lowering costs and quality in decisions. AUC is used as a performance metric and the number of objects that can be learnt
more » ... is constrained. Some of the strategies described reach AUC values over 0.9 and outperforms c 2017 E. Ahlberg et al. Ahlberg et al. strategies that are more random. The strategies that use conformal predictor p-values show varying results, although some are top performing. The application studied is taken from the drug discovery process. In the early stages of this process compounds, that potentially could become marketed drugs, are being routinely tested in experimental assays to understand the distribution and interactions in humans.
dblp:conf/copa/AhlbergWBLLNJEH17 fatcat:sizbj2mqyjgthlgqme27vhzami