On the role of metaheuristic optimization in bioinformatics

Metaheuristic algorithms are employed to solve complex and large-scale optimization problems in many different fields, from transportation and smart cities to finance. This paper discusses how metaheuristic algorithms are being applied to solve different optimization problems in the area of bioinformatics. While the text provides references to many optimization problems in the area, it focuses on those that have attracted more interest from the optimization community. Among the problems analyzed, the paper discusses in more detail the molecular docking problem, the protein structure prediction, phylogenetic inference, and different string problems. In addition, references to other relevant optimization problems are also given, including those related to medical imaging or gene selection for classification. From the previous analysis, the paper generates insights on research opportunities for the Operations Research and Computer Science communities in the field of bioinformatics

Mass & secondary structure propensity of amino acids explain their mutability and evolutionary replacements

Why is an amino acid replacement in a protein accepted during evolution? The answer given by bioinformatics relies on the frequency of change of each amino acid by another one and the propensity of each to remain unchanged. We propose that these replacement rules are recoverable from the secondary structural trends of amino acids. A distance measure between high-resolution Ramachandran distributions reveals that structurally similar residues coincide with those found in substitution matrices such as BLOSUM: Asn Asp, Phe Tyr, Lys Arg, Gln Glu, Ile Val, Met → Leu; with Ala, Cys, His, Gly, Ser, Pro, and Thr, as structurally idiosyncratic residues. We also found a high average correlation (\overline{R} R = 0.85) between thirty amino acid mutability scales and the mutational inertia (I X ), which measures the energetic cost weighted by the number of observations at the most probable amino acid conformation. These results indicate that amino acid substitutions follow two optimally-efficient principles: (a) amino acids interchangeability privileges their secondary structural similarity, and (b) the amino acid mutability depends directly on its biosynthetic energy cost, and inversely with its frequency. These two principles are the underlying rules governing the observed amino acid substitutions. © 2017 The Author(s)

Evolvability and rate of evolution in evolutionary computation

Evolvability has emerged as a research topic in both natural and computational evolution. It is a notion put forward to investigate the fundamental mechanisms that enable a system to evolve. A number of hypotheses have been proposed in modern biological research based on the examination of various mechanisms in the biosphere for their contribution to evolvability. Therefore, it is intriguing to try to transfer new discoveries from Biology to and test them in Evolutionary Computation (EC) systems, so that computational models would be improved and a better understanding of general evolutional mechanisms is achieved. -- Rate of evolution comes in different flavors in natural and computational evolution. Specifically, we distinguish the rate of fitness progression from that of genetic substitutions. The former is a common concept in EC since the ability to explicitly quantify the fitness of an evolutionary individual is one of the most important differences between computational systems and natural systems. Within the biological research community, the definition of rate of evolution varies, depending on the objects being examined such as gene sequences, proteins, tissues, etc. For instance, molecular biologists tend to use the rate of genetic substitutions to quantify how fast evolution proceeds at the genetic level. This concept of rate of evolution focuses on the evolutionary dynamics underlying fitness development, due to the inability to mathematically define fitness in a natural system. In EC, the rate of genetic substitutions suggests an unconventional and potentially powerful method to measure the rate of evolution by accessing lower levels of evolutionary dynamics. -- Central to this thesis is our new definition of rate of evolution in EC. We transfer the method of measurement of the rate of genetic substitutions from molecular biology to EC. The implementation in a Genetic Programming (GP) system shows that such measurements can indeed be performed and reflect well how evolution proceeds. Below the level of fitness development it provides observables at the genetic level of a GP population during evolution. We apply this measurement method to investigate the effects of four major configuration parameters in EC, i.e., mutation rate, crossover rate, tournament selection size, and population size, and show that some insights can be gained into the effectiveness of these parameters with respect to evolution acceleration. Further, we observe that population size plays an important role in determining the rate of evolution. We formulate a new indicator based on this rate of evolution measurement to adjust population size dynamically during evolution. Such a strategy can stabilize the rate of genetic substitutions and effectively improve the performance of a GP system over fixed-size populations. This rate of evolution measure also provides an avenue to study evolvability, since it captures how the two sides of evolvability, i.e., variability and neutrality, interact and cooperate with each other during evolution. We show that evolvability can be better understood in the light of this interplay and how this can be used to generate adaptive phenotypic variation via harnessing random genetic variation. The rate of evolution measure and the adaptive population size scheme are further transferred to a Genetic Algorithm (GA) to solve a real world application problem - the wireless network planning problem. Computer simulation of such an application proves that the adaptive population size scheme is able to improve a GA's performance against conventional fixed population size algorithms

Libro de Actas JCC&BD 2018 : VI Jornadas de Cloud Computing & Big Data

Se recopilan las ponencias presentadas en las VI Jornadas de Cloud Computing & Big Data (JCC&BD), realizadas entre el 25 al 29 de junio de 2018 en la Facultad de Informática de la Universidad Nacional de La Plata.Universidad Nacional de La Plata (UNLP) - Facultad de Informátic