Abstract: Population based exhaustive replacement method(s) (PERM) for optimal variables selection and generation of regression models, to overcome conventional approaches, thereof is described herein. PERM initializes population based on one or more criteria, wherein one or more paths for variables/descriptors 1 to r for replacement with remaining descriptors wherein the one or more paths are updated based on relative error associated with each variable. For each combination of descriptors of r size, inter correlation of the descriptors are verified and predictive models are built. Subsets of variable with higher predictive ability are selected for substitution of initial population to obtain an updated population on which a replacement method is performed to obtain optimal set of variables. One or more variables of optimal set are randomly replaced, and perturbation can be performed on the top best subsets to converge at global optimum.

Abstract: Developability of a drug candidate is decided based on the Pharmacokinetic (PK) and Pharmacodynamic (PD) parameters of the drug candidate under investigation. The approaches known as of date do not always guarantee good initial estimates of all the PK-PD parameters of interest. In the present invention, a computer based solution based on hybrid modified league championship algorithm (HMLCA) is described to produce robust and optimal parameter values PK/PD parameters with minimal human intervention. Embodiments of the present disclosure generate optimized set of pharmacokinetic-pharmacodynamic parameter values by a) performing crossover technique that result in better formation and b) addition and removal of good and poor solutions respectively after a time interval to avoid unnecessary computation.

Abstract: Disclosed is a system and method for parallelizing grid search technique facilitating determination of PK-PD parameters. The method may comprise determining number of grids. The method may further comprise creating grid points based upon the number of grids (N) and a number of parameters (p). The method may further comprise distributing the grid points amongst number of threads. The method may further comprise evaluating an objective function value corresponding to each grid point in order to compute an objective function value associated with each of the grid points. Further, the method may comprise identifying a grid point having minimum objective function value. The grid point having the least objective function value may indicate the estimated initial PK-PD parameters.

Abstract: Disclosed is a system and method for parallelizing grid search technique facilitating determination of PK-PD parameters. The method may comprise determining number of grids. The method may further comprise creating grid points based upon the number of grids (N) and a number of parameters (p). The method may further comprise distributing the grid points amongst number of threads. The method may further comprise evaluating an objective function value corresponding to each grid point in order to compute an objective function value associated with each of the grid points. Further, the method may comprise identifying a grid point having minimum objective function value. The grid point having the least objective function value may indicate the estimated initial PK-PD parameters.