Modeling the chemical composition of a biological cell wall

A non-transitory computer readable storage medium storing instructions that, when executed by a processor, cause the processor to perform a set of actions for improving efficiency of drug discovery, the set of actions comprising:

• accessing a long timescale model of activity within a cell, the long timescale model characterizing a chemical composition of a cell wall of the cell based on a plurality of chemical reactions;
• accessing initial quantities of a set of input molecules that are reactants for the chemical reactions;
• evaluating the long timescale model with the initial quantities of the set of input molecules to determine a change in the chemical composition of the cell wall;
• determining a set of physical properties for the cell wall based on the change in the chemical composition of the cell wall;
• accessing a short timescale model of activity, the short timescale model characterizing a physical integrity of the cell wall;
• evaluating the short timescale model based on the physical properties of the cell wall to determine a strain on the cell wall;
• responsive to the strain indicating a threshold strain, detecting one or more failure conditions, the failure conditions representing lysis of the cell;
• and
• facilitating a drug discovery process using the detection of the one or more failure conditions, wherein the facilitation includes identifying a drug-discovery target.

A system comprising:

• a processor;
• and
• a non-transitory computer readable storage medium storing instructions that, when executed by a processor, cause the processor to perform a set of actions for improving efficiency of drug discovery, the set of actions comprising:
• accessing a long timescale model of activity within a cell, the long timescale model characterizing a chemical composition of a cell wall of the cell based on a plurality of chemical reactions;
• accessing initial quantities of a set of input molecules that are reactants for the chemical reactions;
• evaluating the long timescale model with the initial quantities of the set of input molecules to determine a change in the chemical composition of the cell wall;
• determining a set of physical properties for the cell wall based on the change in the chemical composition of the cell wall;
• accessing a short timescale model of activity, the short timescale model characterizing a physical integrity of the cell wall;
• evaluating the short timescale model based on the physical properties of the cell wall to determine a strain on the cell wall;
• responsive to the strain indicating a threshold strain, detecting one or more failure conditions, the failure conditions representing lysis of the cell;
• facilitating a drug discovery process using the detection of the one or more failure conditions, wherein the facilitation includes identifying a drug-discovery target.