Fast feature selection aimed at high-dimensional data via hybrid-sequential-ranked searches

We address the feature subset selection problem for classification tasks. We examine the performance of two hybrid strategies that directly search on a ranked list of features and compare them with two widely used algorithms, the fast correlation based filter (FCBF) and sequential forward selection (SFS). The pro-posed hybrid approaches provide the possibility of efficiently applying any subset evaluator, with a wrap-per model included, to large and high-dimensional domains. The experiments performed show that our two strategies are competitive and can select a small subset of features without degrading the classifica-tion error or the advantages of the strategies under study

Heuristic ensembles of filters for accurate and reliable feature selection

Feature selection has become increasingly important in data mining in recent years. However, the accuracy and stability of feature selection methods vary considerably when used individually, and yet no rule exists to indicate which one should be used for a particular dataset. Thus, an ensemble method that combines the outputs of several individual feature selection methods appears to be a promising approach to address the issue and hence is investigated in this research. This research aims to develop an effective ensemble that can improve the accuracy and stability of the feature selection. We proposed a novel heuristic ensemble of filters (HEF). It combines two types of filters: subset filters and ranking filters with a heuristic consensus algorithm in order to utilise the strength of each type. The ensemble is tested on ten benchmark datasets and its performance is evaluated by two stability measures and three classifiers. The experimental results demonstrate that HEF improves the stability and accuracy of the selected features and in most cases outperforms the other ensemble algorithms, individual filters and the full feature set. The research on the HEF algorithm is extended in several dimensions; including more filter members, three novel schemes of mean rank aggregation with partial lists, and three novel schemes for a weighted heuristic ensemble of filters. However, the experimental results demonstrate that adding weight to filters in HEF does not achieve the expected improvement in accuracy, but increases time and space complexity, and clearly decreases stability. Therefore, the core ensemble algorithm (HEF) is demonstrated to be not just simpler but also more reliable and consistent than the later more complicated and weighted ensembles. In addition, we investigated how to use data in feature selection, using ALL or PART of it. Systematic experiments with thirty five synthetic and benchmark real-world datasets were carried out

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)

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety of computational approaches, which are generally classified as ligand-based (LB) and structure-based (SB) techniques, exploit key structural and physicochemical properties of ligands and targets to enable the screening of virtual libraries in the search of active compounds. Though LB and SB methods have found widespread application in the discovery of novel drug-like candidates, their complementary natures have stimulated continued e orts toward the development of hybrid strategies that combine LB and SB techniques, integrating them in a holistic computational framework that exploits the available information of both ligand and target to enhance the success of drug discovery projects. In this review, we analyze the main strategies and concepts that have emerged in the last years for defining hybrid LB + SB computational schemes in VS studies. Particularly, attention is focused on the combination of molecular similarity and docking, illustrating them with selected applications taken from the literature

Effect of Feature Selection on Gene Expression Datasets Classification Accurac

Feature selection attracts researchers who deal with machine learning and data mining. It consists of selecting the variables that have the greatest impact on the dataset classification, and discarding the rest. This dimentionality reduction allows classifiers to be fast and more accurate. This paper traits the effect of feature selection on the accuracy of widely used classifiers in literature. These classifiers are compared with three real datasets which are pre-processed with feature selection methods. More than 9% amelioration in classification accuracy is observed, and k-means appears to be the most sensitive classifier to feature selection

A framework for feature selection in high-dimensional domains

The introduction of DNA microarray technology has lead to enormous impact in cancer research, allowing researchers to analyze expression of thousands of genes in concert and relate gene expression patterns to clinical phenotypes. At the same time, machine learning methods have become one of the dominant approaches in an effort to identify cancer gene signatures, which could increase the accuracy of cancer diagnosis and prognosis. The central challenges is to identify the group of features (i.e. the biomarker) which take part in the same biological process or are regulated by the same mechanism, while minimizing the biomarker size, as it is known that few gene expression signatures are most accurate for phenotype discrimination. To account for these competing concerns, previous studies have proposed different methods for selecting a single subset of features that can be used as an accurate biomarker, capable of differentiating cancer from normal tissues, predicting outcome, detecting recurrence, and monitoring response to cancer treatment. The aim of this thesis is to propose a novel approach that pursues the concept of finding many potential predictive biomarkers. It is motivated from the biological assumption that, given the large numbers of different relationships which are possible between genes, it is highly possible to combine genes in many ways to produce signatures with similar predictive power. An intriguing advantage of our approach is that it increases the statistical power to capture more reliable and consistent biomarkers while a single predictor may not necessarily provide important clues as to biological differences of interest. Specifically, this thesis presents a framework for feature selection that is based upon a genetic algorithm, a well known approach recently proposed for feature selection. To mitigate the high computationally cost usually required by this algorithm, the framework structures the feature selection process into a multi-step approach which combines different categories of data mining methods. Starting from a ranking process performed at the first step, the following steps detail a wrapper approach where a genetic algorithm is coupled with a classifier to explore different feature subspaces looking for optimal biomarkers. The thesis presents in detail the framework and its validation on popular datasets which are usually considered as benchmark by the research community. The competitive classification power of the framework has been carefully evaluated and empirically confirms the benefits of its adoption. As well, experimental results obtained by the proposed framework are comparable to those obtained by analogous literature proposals. Finally, the thesis contributes with additional experiments which confirm the framework applicability to the categorization of the subject matter of documents

Evolutionary computation-based feature selection for finding a stable set of features in high-dimensional data

Evolutionary Computation (EC) algorithms have proved to work well for feature selection because they are powerful search techniques and can produce multiple good solutions. However, they suffer from some limitations for real world applications. Firstly, ECs require high computation time as they evaluate many solutions at each iteration. Secondly, a classifier is usually used as their fitness function which causes the selected subset to perform well only on the utilised classifier (e.g. classifier-bias). Lastly, ECs, as stochastic search methods, return a different final subset in different runs which poses a problem for finding a stable set of features (e.g. stability issue). To address computation time and classifier-bias limitations, this thesis proposes a new two-stage selection approach called filter/filter in which two filter feature selection algorithms are combined. In the first stage, a ranking algorithm forms a reduced dataset by selecting the most informative features from the original dataset. In the second stage, the reduced dataset is fed to a novel EC algorithm to select final feature subset. This new EC algorithm is a Tabu search hybridised with an Asexual Genetic Algorithm called TAGA. TAGA benefits from new search components and solution representation which can effectively reduce computation time. To select a classifier-unbiased final subset, a statistical criterion is used as the fitness function which evaluates the subset independent of any classifier. Experiments show that the proposed filter/filter requires an acceptable computation time and selects more classifier-unbiased features compared to the state-of-the-arts. To find a stable set of features, a novel Generalisation Power Index (GPI) is proposed to analyse the generalisation power of final subsets of an EC in several runs. Generalisation power refers to performance capability of a subset over wide range of classifiers. Computation results confirm that GPI is able to find a stable set of features which achieves near optimal accuracy when used to train various classifiers. To ex amine the suitability of the proposed methods for real-world applications, the filter/filter approach and GPI are integrated to select a stable set of features for METABRIC breast cancer subtype classification problem. Experimental results show that this integration not only can address the limitations of ECs for a real-world biomedical feature selection problem but it performs better than alternatives methods

Prediction of Protein Domain with mRMR Feature Selection and Analysis

The domains are the structural and functional units of proteins. With the avalanche of protein sequences generated in the postgenomic age, it is highly desired to develop effective methods for predicting the protein domains according to the sequences information alone, so as to facilitate the structure prediction of proteins and speed up their functional annotation. However, although many efforts have been made in this regard, prediction of protein domains from the sequence information still remains a challenging and elusive problem. Here, a new method was developed by combing the techniques of RF (random forest), mRMR (maximum relevance minimum redundancy), and IFS (incremental feature selection), as well as by incorporating the features of physicochemical and biochemical properties, sequence conservation, residual disorder, secondary structure, and solvent accessibility. The overall success rate achieved by the new method on an independent dataset was around 73%, which was about 28–40% higher than those by the existing method on the same benchmark dataset. Furthermore, it was revealed by an in-depth analysis that the features of evolution, codon diversity, electrostatic charge, and disorder played more important roles than the others in predicting protein domains, quite consistent with experimental observations. It is anticipated that the new method may become a high-throughput tool in annotating protein domains, or may, at the very least, play a complementary role to the existing domain prediction methods, and that the findings about the key features with high impacts to the domain prediction might provide useful insights or clues for further experimental investigations in this area. Finally, it has not escaped our notice that the current approach can also be utilized to study protein signal peptides, B-cell epitopes, HIV protease cleavage sites, among many other important topics in protein science and biomedicine