Patent ID: 8645075
Filing Date: 2014-02-04
Classification: G16B

Abstract:
1. A computer readable non-transitory storage medium or media for in silico modeling and prediction of drug induced toxicity in the liver, comprising: (a) a data structure contained on a computer readable storage medium or media that is read by a computer, said data structure comprising: (i) a database comprising list of drug induced liver disorders and toxic endpoints thereof; (ii) a database comprising molecular mechanisms and biochemical pathways corresponding to said disorders; (iii) a database comprising biomolecules for modeling of kinetics of enzymes corresponding to said molecular mechanisms and biochemical pathways; (iv) a database comprising nonlinear ordinary differential and algebraic equations required to represent the dynamics and steady states corresponding to said biomolecules and enzymes, wherein said nonlinear ordinary differential and algebraic equations comprise equations (i), (ii), (iii), (iv), (v), (vi), (vii), (viii), (ix), (x), (xi), (xii), (xiii), (xiv), (xv), (xvi), (xvii), (xviii), (xix), (xx), (xxi), (xxii), (xxiii), (xxiv), (xxv), (xxvi), (xxvii), (xxviii), (xxix), (xxx), (xxxi), (xxxii), (xxxiii), (xxxiv), (xxxv), (xxxvi), (xxxvii), (xxxviii), (xxxix), (xl), (xli), (xlii), (xliii), (xliv), (xlv), (xlvi), (xlvii), (xlviii), (xlix), (l), (li), (lii), (liii), (liv), (lv), (lvi), (lvii), (lviii), (lix), (lx), (lxi), (lxii), (lxiii), (lxiv), (lxv), (lxvi), (lxvii), (lxviii), (lxix), (lxx), (lxxi), (lxxii), (lxxiii), (lxxiv), (lxxv), (lxxvi), (lxxvii), (lxxviii), (lxxix), (lxxx), (lxxxi), (lxxxii), (lxxxiii), (lxxxiv), (lxxxv), (lxxxvi), (lxxxvii), (lxxxviii), (lxxxix), (xc), (xci), (xcii), (xciii), (xciv), (xcv), (xcvi), (xcvii), (xcviii), (xcix), (c), (ci), (cii), (ciii), (civ), (cv), (cvi), (cvii), (cviii), (cix), (cx), (cxi), and (cxii); (b) a program contained on said computer readable storage medium or media comprising executable commands using said data structure for determining steady state levels of said biomolecules based on the kinetics of the enzymes in said molecular mechanisms and biochemical pathways; (c) a program contained on said computer readable storage medium or media comprising executable commands using said data structure for feeding data set obtained by in vitro assays, wherein the data set represents the interaction of said drug with liver; (d) a program contained on said computer readable storage medium or media comprising executable commands using said data structure for perturbing the steady state levels of said biomolecules based on the data set; and (e) said program contained on said computer readable storage medium or media comprising executable commands for correlating the perturbations to said toxic endpoints and visually displaying at least one steady state level of the key biomolecule and the perturbation for the prediction of drug induced toxicity in liver.