Parallel multi-swarm cooperative particle swarm optimization for protein–ligand docking and virtual screening

BACKGROUND: A high-quality docking method tends to yield multifold gains with half pains for the new drug development. Over the past few decades, great efforts have been made for the development of novel docking programs with great efficiency and intriguing accuracy. AutoDock Vina (Vina) is one of these achievements with improved speed and accuracy compared to AutoDock4. Since it was proposed, some of its variants, such as PSOVina and GWOVina, have also been developed. However, for all these docking programs, there is still large room for performance improvement. RESULTS: In this work, we propose a parallel multi-swarm cooperative particle swarm model, in which one master swarm and several slave swarms mutually cooperate and co-evolve. Our experiments show that multi-swarm programs possess better docking robustness than PSOVina. Moreover, the multi-swarm program based on random drift PSO can achieve the best highest accuracy of protein–ligand docking, an outstanding enrichment effect for drug-like activate compounds, and the second best AUC screening accuracy among all the compared docking programs, but with less computation consumption than most of the other docking programs. CONCLUSION: The proposed multi-swarm cooperative model is a novel algorithmic modeling suitable for protein–ligand docking and virtual screening. Owing to the existing coevolution between the master and the slave swarms, this model in parallel generates remarkable docking performance. The source code can be freely downloaded from https://github.com/li-jin-xing/MPSOVina. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s12859-022-04711-0

Protein structure and function relationships: application of computational approaches to biological and biomedical problems

In this work we have studied several cases by means of different computational approaches for the analysis of the structure and function relationships. In chapter 2 we describe a method, based on multiple neural networks, that we developed for evaluate the accuracy of predicted threedimensional protein structures. This tool has been used in different studies described in this work, in which the prediction of the 3D structure of the protein under study, has been necessary. In chapter 3, the interaction among a new class of natural sweeteners (steviol glycosides) and the human sweet taste receptor, has been analyzed by means of an insilico docking study, which allowed to identify the preferential binding site for the steviol glycosides. In chapter 4 the relationship between the dynamical properties and the function of some psychrophilic enzyme has been studied. A comparative study (psychrophile vs mesophile) of the thermodynamic properties of two different enzymes belonging to the elastases and the uracilDNAglycosylases families has been done. This study, carried out with molecular dynamic simulations, revealed that the low temperature adaptation is related to the different flexibility of the psychrophilic compared to the mesophilic enzyme. In chapter 5, we have studied the structural and functional impact of point mutations on three different proteins which are involved in serious rare diseases which cause grave metabolic disorders

IN SILICO METHODS FOR DRUG DESIGN AND DISCOVERY

Computer-aided drug design (CADD) methodologies are playing an ever-increasing role in drug discovery that are critical in the cost-effective identification of promising drug candidates. These computational methods are relevant in limiting the use of animal models in pharmacological research, for aiding the rational design of novel and safe drug candidates, and for repositioning marketed drugs, supporting medicinal chemists and pharmacologists during the drug discovery trajectory.Within this field of research, we launched a Research Topic in Frontiers in Chemistry in March 2019 entitled “In silico Methods for Drug Design and Discovery,” which involved two sections of the journal: Medicinal and Pharmaceutical Chemistry and Theoretical and Computational Chemistry. For the reasons mentioned, this Research Topic attracted the attention of scientists and received a large number of submitted manuscripts. Among them 27 Original Research articles, five Review articles, and two Perspective articles have been published within the Research Topic. The Original Research articles cover most of the topics in CADD, reporting advanced in silico methods in drug discovery, while the Review articles offer a point of view of some computer-driven techniques applied to drug research. Finally, the Perspective articles provide a vision of specific computational approaches with an outlook in the modern era of CADD

Using MapReduce Streaming for Distributed Life Simulation on the Cloud

Distributed software simulations are indispensable in the study of large-scale life models but often require the use of technically complex lower-level distributed computing frameworks, such as MPI. We propose to overcome the complexity challenge by applying the emerging MapReduce (MR) model to distributed life simulations and by running such simulations on the cloud. Technically, we design optimized MR streaming algorithms for discrete and continuous versions of Conway’s life according to a general MR streaming pattern. We chose life because it is simple enough as a testbed for MR’s applicability to a-life simulations and general enough to make our results applicable to various lattice-based a-life models. We implement and empirically evaluate our algorithms’ performance on Amazon’s Elastic MR cloud. Our experiments demonstrate that a single MR optimization technique called strip partitioning can reduce the execution time of continuous life simulations by 64%. To the best of our knowledge, we are the first to propose and evaluate MR streaming algorithms for lattice-based simulations. Our algorithms can serve as prototypes in the development of novel MR simulation algorithms for large-scale lattice-based a-life models.https://digitalcommons.chapman.edu/scs_books/1014/thumbnail.jp

Task Allocation in Foraging Robot Swarms:The Role of Information Sharing

Autonomous task allocation is a desirable feature of robot swarms that collect and deliver items in scenarios where congestion, caused by accumulated items or robots, can temporarily interfere with swarm behaviour. In such settings, self-regulation of workforce can prevent unnecessary energy consumption. We explore two types of self-regulation: non-social, where robots become idle upon experiencing congestion, and social, where robots broadcast information about congestion to their team mates in order to socially inhibit foraging. We show that while both types of self-regulation can lead to improved energy efficiency and increase the amount of resource collected, the speed with which information about congestion flows through a swarm affects the scalability of these algorithms