Predictive regression models are widely used in different domains such as life sciences, healthcare, pharma etc. and variable selection, is employed as one of the key steps. Variable selection can be performed using random or exhaustive search techniques. Unlike a random approach, the exhaustive search approach, evaluates each possible combination and consequently, is a computationally hard problem, thus limiting its applications. The embodiments of the present disclosure perform i) parallelization and optimization of critical time consuming steps of the technique, Variable Selection and Modeling based on the Prediction (VSMP) ii) its applications for the generation of the best possible predictive models using input dataset (e.g., Blood Brain Barrier Permeation data) and iii) business impact of predictive models that are requires the selection of larger number of variables.