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An anisotropic interaction model for simulating fingerprints.

ABSTRACT: Evidence suggests that both the interaction of so-called Merkel cells and the epidermal stress distribution play an important role in the formation of fingerprint patterns during pregnancy. To model the formation of fingerprint patterns in a biologically meaningful way these patterns have to become stationary. For the creation of synthetic fingerprints it is also very desirable that rescaling the model parameters leads to rescaled distances between the stationary fingerprint ridges. Based on these observations, as well as the model introduced by Kücken and Champod we propose a new model for the formation of fingerprint patterns during pregnancy. In this anisotropic interaction model the interaction forces not only depend on the distance vector between the cells and the model parameters, but additionally on an underlying tensor field, representing a stress field. This dependence on the tensor field leads to complex, anisotropic patterns. We study the resulting stationary patterns both analytically and numerically. In particular, we show that fingerprint patterns can be modeled as stationary solutions by choosing the underlying tensor field appropriately.

SUBMITTER: During B

PROVIDER: S-EPMC6534530 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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An anisotropic interaction model for simulating fingerprints.

Düring Bertram B Gottschlich Carsten C Huckemann Stephan S Kreusser Lisa Maria LM Schönlieb Carola-Bibiane CB

Journal of mathematical biology 20190304 7

Evidence suggests that both the interaction of so-called Merkel cells and the epidermal stress distribution play an important role in the formation of fingerprint patterns during pregnancy. To model the formation of fingerprint patterns in a biologically meaningful way these patterns have to become stationary. For the creation of synthetic fingerprints it is also very desirable that rescaling the model parameters leads to rescaled distances between the stationary fingerprint ridges. Based on the ...[more]

PMID: 30830268

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Project description:BACKGROUND:Interaction fingerprints (IFP) have been repeatedly shown to be valuable tools in virtual screening to identify novel hit compounds that can subsequently be optimized to drug candidates. As a complementary method to ligand docking, IFPs can be applied to quantify the similarity of predicted binding poses to a reference binding pose. For this purpose, a large number of similarity metrics can be applied, and various parameters of the IFPs themselves can be customized. In a large-scale comparison, we have assessed the effect of similarity metrics and IFP configurations to a number of virtual screening scenarios with ten different protein targets and thousands of molecules. Particularly, the effect of considering general interaction definitions (such as Any Contact, Backbone Interaction and Sidechain Interaction), the effect of filtering methods and the different groups of similarity metrics were studied. RESULTS:The performances were primarily compared based on AUC values, but we have also used the original similarity data for the comparison of similarity metrics with several statistical tests and the novel, robust sum of ranking differences (SRD) algorithm. With SRD, we can evaluate the consistency (or concordance) of the various similarity metrics to an ideal reference metric, which is provided by data fusion from the existing metrics. Different aspects of IFP configurations and similarity metrics were examined based on SRD values with analysis of variance (ANOVA) tests. CONCLUSION:A general approach is provided that can be applied for the reliable interpretation and usage of similarity measures with interaction fingerprints. Metrics that are viable alternatives to the commonly used Tanimoto coefficient were identified based on a comparison with an ideal reference metric (consensus). A careful selection of the applied bits (interaction definitions) and IFP filtering rules can improve the results of virtual screening (in terms of their agreement with the consensus metric). The open-source Python package FPKit was introduced for the similarity calculations and IFP filtering; it is available at: https://github.com/davidbajusz/fpkit .

Dataset Information

An anisotropic interaction model for simulating fingerprints.

Publications

An anisotropic interaction model for simulating fingerprints.

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