3,637 research outputs found
Verifying the fully “Laplacianised” posterior Naïve Bayesian approach and more
Mussa and Glen would like to thank Unilever for financial support, whereas Mussa and Mitchell thank the BBSRC for funding this research through grant BB/I00596X/1. Mitchell thanks the Scottish Universities Life Sciences Alliance (SULSA) for financial support.Background In a recent paper, Mussa, Mitchell and Glen (MMG) have mathematically demonstrated that the “Laplacian Corrected Modified Naïve Bayes” (LCMNB) algorithm can be viewed as a variant of the so-called Standard Naïve Bayes (SNB) scheme, whereby the role played by absence of compound features in classifying/assigning the compound to its appropriate class is ignored. MMG have also proffered guidelines regarding the conditions under which this omission may hold. Utilising three data sets, the present paper examines the validity of these guidelines in practice. The paper also extends MMG’s work and introduces a new version of the SNB classifier: “Tapered Naïve Bayes” (TNB). TNB does not discard the role of absence of a feature out of hand, nor does it fully consider its role. Hence, TNB encapsulates both SNB and LCMNB. Results LCMNB, SNB and TNB performed differently on classifying 4,658, 5,031 and 1,149 ligands (all chosen from the ChEMBL Database) distributed over 31 enzymes, 23 membrane receptors, and one ion-channel, four transporters and one transcription factor as their target proteins. When the number of features utilised was equal to or smaller than the “optimal” number of features for a given data set, SNB classifiers systematically gave better classification results than those yielded by LCMNB classifiers. The opposite was true when the number of features employed was markedly larger than the “optimal” number of features for this data set. Nonetheless, these LCMNB performances were worse than the classification performance achieved by SNB when the “optimal” number of features for the data set was utilised. TNB classifiers systematically outperformed both SNB and LCMNB classifiers. Conclusions The classification results obtained in this study concur with the mathematical based guidelines given in MMG’s paper—that is, ignoring the role of absence of a feature out of hand does not necessarily improve classification performance of the SNB approach; if anything, it could make the performance of the SNB method worse. The results obtained also lend support to the rationale, on which the TNB algorithm rests: handled judiciously, taking into account absence of features can enhance (not impair) the discriminatory classification power of the SNB approach.Publisher PDFPeer reviewe
Evaluation of machine-learning methods for ligand-based virtual screening
Machine-learning methods can be used for virtual screening by analysing the structural characteristics of molecules of known (in)activity, and we here discuss the use of kernel discrimination and naive Bayesian classifier (NBC) methods for this purpose. We report a kernel method that allows the processing of molecules represented by binary, integer and real-valued descriptors, and show that it is little different in screening performance from a previously described kernel that had been developed specifically for the analysis of binary fingerprint representations of molecular structure. We then evaluate the performance of an NBC when the training-set contains only a very few active molecules. In such cases, a simpler approach based on group fusion would appear to provide superior screening performance, especially when structurally heterogeneous datasets are to be processed
Visual and computational analysis of structure-activity relationships in high-throughput screening data
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets
A simple yet effective baseline for non-attributed graph classification
Graphs are complex objects that do not lend themselves easily to typical
learning tasks. Recently, a range of approaches based on graph kernels or graph
neural networks have been developed for graph classification and for
representation learning on graphs in general. As the developed methodologies
become more sophisticated, it is important to understand which components of
the increasingly complex methods are necessary or most effective.
As a first step, we develop a simple yet meaningful graph representation, and
explore its effectiveness in graph classification. We test our baseline
representation for the graph classification task on a range of graph datasets.
Interestingly, this simple representation achieves similar performance as the
state-of-the-art graph kernels and graph neural networks for non-attributed
graph classification. Its performance on classifying attributed graphs is
slightly weaker as it does not incorporate attributes. However, given its
simplicity and efficiency, we believe that it still serves as an effective
baseline for attributed graph classification. Our graph representation is
efficient (linear-time) to compute. We also provide a simple connection with
the graph neural networks.
Note that these observations are only for the task of graph classification
while existing methods are often designed for a broader scope including node
embedding and link prediction. The results are also likely biased due to the
limited amount of benchmark datasets available. Nevertheless, the good
performance of our simple baseline calls for the development of new, more
comprehensive benchmark datasets so as to better evaluate and analyze different
graph learning methods. Furthermore, given the computational efficiency of our
graph summary, we believe that it is a good candidate as a baseline method for
future graph classification (or even other graph learning) studies.Comment: 13 pages. Shorter version appears at 2019 ICLR Workshop:
Representation Learning on Graphs and Manifolds. arXiv admin note: text
overlap with arXiv:1810.00826 by other author
Protein-Ligand Scoring with Convolutional Neural Networks
Computational approaches to drug discovery can reduce the time and cost
associated with experimental assays and enable the screening of novel
chemotypes. Structure-based drug design methods rely on scoring functions to
rank and predict binding affinities and poses. The ever-expanding amount of
protein-ligand binding and structural data enables the use of deep machine
learning techniques for protein-ligand scoring.
We describe convolutional neural network (CNN) scoring functions that take as
input a comprehensive 3D representation of a protein-ligand interaction. A CNN
scoring function automatically learns the key features of protein-ligand
interactions that correlate with binding. We train and optimize our CNN scoring
functions to discriminate between correct and incorrect binding poses and known
binders and non-binders. We find that our CNN scoring function outperforms the
AutoDock Vina scoring function when ranking poses both for pose prediction and
virtual screening
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