PQSAR: The membrane quantitative structure-activity relationships in cheminformatics

Abstract

The applications of quantitative structure activity relationships (QSAR) are used to establish a correlation between structure and biological response. Similarity searching is one of QSAR major phases. Innovating new strategies for similarity searching is an urgent task in cheminformatics research for three reasons: (i) the increasing size of chemical search space of compound databases; (ii) the importance of similarity measurements to (2D) and (3D) QSAR models; and (iii) similarity searching is a time consuming process in drug discovery. In this study, we introduce theoretical similarity searching strategy based on membrane computing. It solves time consumption problem. We adopt a ranking sorting algorithm with P System to rank probabilities of similarity according to a predefined similarity threshold. That bio-inspired model, simulating biological living cell, presents a high performance parallel processing system, we called it PQSAR. It relies on a set of rules to apply ranking algorithm on probabilities of similarity. The simulated experiments show how the effectiveness of PQSAR method enhanced the performance of similarity searching significantly; and introduced a standard ranking algorithm for similarity searching.