scholarly journals The Influence of Similarity Measures and Fusion Rules Toward Turbo Similarity Searching

2013 ◽  
Vol 11 ◽  
pp. 823-833 ◽  
Author(s):  
Alia Azleen Zainal ◽  
Norasyikin Yusri ◽  
Nurul Malim ◽  
Shereena M. Arif
2021 ◽  
pp. 2100106
Author(s):  
Abeer Abdulhakeem Mansour Alhasbary ◽  
Nurul Hashimah Ahamed Hassain Malim

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Jimin Wang ◽  
Yuelong Zhu ◽  
Shijin Li ◽  
Dingsheng Wan ◽  
Pengcheng Zhang

Multivariate time series (MTS) datasets are very common in various financial, multimedia, and hydrological fields. In this paper, a dimension-combination method is proposed to search similar sequences for MTS. Firstly, the similarity of single-dimension series is calculated; then the overall similarity of the MTS is obtained by synthesizing each of the single-dimension similarity based on weighted BORDA voting method. The dimension-combination method could use the existing similarity searching method. Several experiments, which used the classification accuracy as a measure, were performed on six datasets from the UCI KDD Archive to validate the method. The results show the advantage of the approach compared to the traditional similarity measures, such as Euclidean distance (ED), cynamic time warping (DTW), point distribution (PD), PCA similarity factorSPCA, and extended Frobenius norm (Eros), for MTS datasets in some ways. Our experiments also demonstrate that no measure can fit all datasets, and the proposed measure is a choice for similarity searches.


2020 ◽  
Vol 15 (5) ◽  
pp. 431-444
Author(s):  
Fouaz Berrhail ◽  
Hacene Belhadef

Background: In the last years, similarity searching has gained wide popularity as a method for performing Ligand-Based Virtual Screening (LBVS). This screening technique functions by making a comparison of the target compound’s features with that of each compound in the database of compounds. It is well known that none of the individual similarity measures could provide the best performances each time pertaining to an active compound structure, representing all types of activity classes. In the literature, we find several techniques and strategies that have been proposed to improve the overall effectiveness of ligand-based virtual screening approaches. Objective: In this work, our main objective is to propose a features selection approach based on genetic algorithm (FSGASS) to improve similarity searching pertaining to ligand-based virtual screening. Methods: Our contribution allows us to identify the most important and relevant characteristics of chemical compounds and to minimize their number in their representations. This will allow the reduction of features space, the elimination of redundancy, the reduction of training execution time, and the increase of the performance of the screening process. Results: The obtained results demonstrate superiority in the performance compared with these obtained with Tanimoto coefficient, which is considered as the most widely coefficient to quantify the similarity in the domain of LBVS. Conclusion: Our results show that significant improvements can be obtained by using molecular similarity research methods at the basis of features selection.


2019 ◽  
Author(s):  
Mahendra Awale ◽  
Finton Sirockin ◽  
Nikolaus Stiefl ◽  
Jean-Louis Reymond

<div>The generated database GDB17 enumerates 166.4 billion possible molecules up to 17 atoms of C, N, O, S and halogens following simple chemical stability and synthetic feasibility rules, however medicinal chemistry criteria are not taken into account. Here we applied rules inspired by medicinal chemistry to exclude problematic functional groups and complex molecules from GDB17, and sampled the resulting subset evenly across molecular size, stereochemistry and polarity to form GDBMedChem as a compact collection of 10 million small molecules.</div><div><br></div><div>This collection has reduced complexity and better synthetic accessibility than the entire GDB17 but retains higher sp 3 - carbon fraction and natural product likeness scores compared to known drugs. GDBMedChem molecules are more diverse and very different from known molecules in terms of substructures and represent an unprecedented source of diversity for drug design. GDBMedChem is available for 3D-visualization, similarity searching and for download at http://gdb.unibe.ch.</div>


Sign in / Sign up

Export Citation Format

Share Document