A High Performance Cloud-Based Protein-Ligand Docking Prediction Algorithm

Abstract

The potential of predicting druggability for a particular disease by integrating biological and computer science technologies has witnessed success in recent years. Although the computer science technologies can be used to reduce the costs of the pharmaceutical research, the computation time of the structure-based protein-ligand docking prediction is still unsatisfied until now. Hence, in this paper, a novel docking prediction algorithm, named fast cloud-based protein-ligand docking prediction algorithm (FCPLDPA), is presented to accelerate the docking prediction algorithm. The proposed algorithm works by leveraging two high-performance operators: (1) the novel migration (information exchange) operator is designed specially for cloud-based environments to reduce the computation time; (2) the efficient operator is aimed at filtering out the worst search directions. Our simulation results illustrate that the proposed method outperforms the other docking algorithms compared in this paper in terms of both the computation time and the quality of the end result.

Sequential Meta-Heuristic Approach for Solving Large-Scale Ready-Mixed Concrete–Dispatching Problems

“…Soft computing plays a key role in solving practical problems in a wide variety of disciplines such as image processing (Huang and Chau 2008), hydrology (Taormina et al 2012;Wu et al 2009), data mining (Zhang and Chau 2009), environmental engineering (Muttil and Chau 2006), and construction management (Chau 2004). In resource management, finding a near-optimum solution for dispatching problems is a common issue with many disciplines in engineering such as electric power (Pal et al 2013), logistics (Yan and Zheng 2013), economics (Bijami et al 2013), computer science (Wang et al 2013), biomedicine (Chen et al 2013), transportation (Lin and Ku 2013), and construction management (Tao and Tam 2013). Dispatching is a broad area but in this paper, as aforementioned, the authors have focused solely on concrete delivery.…”

A New Approach for Flexible Molecular Docking Based on Swarm Intelligence

“…Recently, also particle swarm optimization (PSO) [17][18][19][20] and ant colony optimization (ACO) [21] have been proposed as search methods in the AutoDock program. Although there exist many different algorithms and programs, the problem is far from being solved [22,23]. None as of now can be viewed as offering a robust and accurate solution to the docking problem, even in the context of a rigid protein receptor.…”