Model of an artificial blastula for assessing development toxicity

Dataset to a book chapter on "Cheminformatics - Fundamentals, Recent Advances, New Perspectives and Applications." at IntechOpen.Abstract:We are concerned with computer simulations of a ring of twenty coupled CSTRs with glycolytic oscillatory reaction. Each CSTR represents an artificial cell, and the ring can be regarded as an artificial blastula. The cells are coupled to two adjacent CSTRs via the mass exchange of reagents. The glycolytic oscillatory reaction is simulated using the two-variable core model. Our work is focused on the classification of stationary discrete non-uniform concentration patterns (discrete Turing patterns). The control parameters in simulations are autocatalytic and inhibition rate coefficients, as well as the transport rate coefficients. We performed the analysis of stability and bifurcations of stationary states to identify the stationary states. The inflow of reagents into each CSTR was used to initiate a particular pattern. We propose a method to assess the morphogenetic toxicity of any chemical from a database by switching between patterns or between patterns and oscillations. Moreover, we investigated non-uniform patterns that create discrete concentration waves inside the ring of twenty coupled cells, which can trigger gastrulation.