CurveP Method for Rendering High-Throughput Screening Dose-Response Data into Digital Fingerprints.

Abstract

The nature of high-throughput screening (HTS) puts certain limits on optimal test conditions for each particular sample; therefore, on top of usual data normalization, additional parsing is often needed to account for incomplete read outs or various artifacts that arise from signal interferences.CurveP is a heuristic, user-tunable curve-cleaning algorithm that attempts to find a minimum set of corrections, which would give a monotonic dose-response curve. After applying the corrections, the algorithm proceeds to calculate a set of numeric features, which can be used as a fingerprint characterizing the sample, or as a vector of independent variables (e.g., molecular descriptors in case of chemical substances testing). The resulting output can be a part of HTS data analysis or can be used as input for a broad spectrum of computational applications, such as quantitative structure-activity relationship (QSAR ) modeling, computational toxicology, bioinformatics, and cheminformatics.