A Multiple Classifier System Identifies Novel Cannabinoid CB2 Receptor Ligands

open access articleDrugs have become an essential part of our lives due to their ability to improve people’s health and quality of life. However, for many diseases, approved drugs are not yet available or existing drugs have undesirable side effects, making the pharmaceutical industry strive to discover new drugs and active compounds. The development of drugs is an expensive process, which typically starts with the detection of candidate molecules (screening) for an identified protein target. To this end, the use of high-performance screening techniques has become a critical issue in order to palliate the high costs. Therefore, the popularity of computer-based screening (often called virtual screening or in-silico screening) has rapidly increased during the last decade. A wide variety of Machine Learning (ML) techniques has been used in conjunction with chemical structure and physicochemical properties for screening purposes including (i) simple classifiers, (ii) ensemble methods, and more recently (iii) Multiple Classifier Systems (MCS). In this work, we apply an MCS for virtual screening (D2-MCS) using circular fingerprints. We applied our technique to a dataset of cannabinoid CB2 ligands obtained from the ChEMBL database. The HTS collection of Enamine (1.834.362 compounds), was virtually screened to identify 48.432 potential active molecules using D2-MCS. This list was subsequently clustered based on circular fingerprints and from each cluster, the most active compound was maintained. From these, the top 60 were kept, and 21 novel compounds were purchased. Experimental validation confirmed six highly active hits (>50% displacement at 10 μM and subsequent Ki determination) and an additional five medium active hits (>25% displacement at 10 μM). D2-MCS hence provided a hit rate of 29% for highly active compounds and an overall hit rate of 52%

Steganographer Identification

Conventional steganalysis detects the presence of steganography within single objects. In the real-world, we may face a complex scenario that one or some of multiple users called actors are guilty of using steganography, which is typically defined as the Steganographer Identification Problem (SIP). One might use the conventional steganalysis algorithms to separate stego objects from cover objects and then identify the guilty actors. However, the guilty actors may be lost due to a number of false alarms. To deal with the SIP, most of the state-of-the-arts use unsupervised learning based approaches. In their solutions, each actor holds multiple digital objects, from which a set of feature vectors can be extracted. The well-defined distances between these feature sets are determined to measure the similarity between the corresponding actors. By applying clustering or outlier detection, the most suspicious actor(s) will be judged as the steganographer(s). Though the SIP needs further study, the existing works have good ability to identify the steganographer(s) when non-adaptive steganographic embedding was applied. In this chapter, we will present foundational concepts and review advanced methodologies in SIP. This chapter is self-contained and intended as a tutorial introducing the SIP in the context of media steganography.Comment: A tutorial with 30 page

Paradigm of tunable clustering using binarization of consensus partition matrices (Bi-CoPaM) for gene discovery

Copyright @ 2013 Abu-Jamous et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.Clustering analysis has a growing role in the study of co-expressed genes for gene discovery. Conventional binary and fuzzy clustering do not embrace the biological reality that some genes may be irrelevant for a problem and not be assigned to a cluster, while other genes may participate in several biological functions and should simultaneously belong to multiple clusters. Also, these algorithms cannot generate tight clusters that focus on their cores or wide clusters that overlap and contain all possibly relevant genes. In this paper, a new clustering paradigm is proposed. In this paradigm, all three eventualities of a gene being exclusively assigned to a single cluster, being assigned to multiple clusters, and being not assigned to any cluster are possible. These possibilities are realised through the primary novelty of the introduction of tunable binarization techniques. Results from multiple clustering experiments are aggregated to generate one fuzzy consensus partition matrix (CoPaM), which is then binarized to obtain the final binary partitions. This is referred to as Binarization of Consensus Partition Matrices (Bi-CoPaM). The method has been tested with a set of synthetic datasets and a set of five real yeast cell-cycle datasets. The results demonstrate its validity in generating relevant tight, wide, and complementary clusters that can meet requirements of different gene discovery studies.National Institute for Health Researc

Multi-View Face Recognition From Single RGBD Models of the Faces

This work takes important steps towards solving the following problem of current interest: Assuming that each individual in a population can be modeled by a single frontal RGBD face image, is it possible to carry out face recognition for such a population using multiple 2D images captured from arbitrary viewpoints? Although the general problem as stated above is extremely challenging, it encompasses subproblems that can be addressed today. The subproblems addressed in this work relate to: (1) Generating a large set of viewpoint dependent face images from a single RGBD frontal image for each individual; (2) using hierarchical approaches based on view-partitioned subspaces to represent the training data; and (3) based on these hierarchical approaches, using a weighted voting algorithm to integrate the evidence collected from multiple images of the same face as recorded from different viewpoints. We evaluate our methods on three datasets: a dataset of 10 people that we created and two publicly available datasets which include a total of 48 people. In addition to providing important insights into the nature of this problem, our results show that we are able to successfully recognize faces with accuracies of 95% or higher, outperforming existing state-of-the-art face recognition approaches based on deep convolutional neural networks