Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors

Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties. We investigate a spherical harmonics descriptor for shape-based virtual screening. Methodology/Principal Findings: We introduce and validate a partially rotation-invariant three-dimensional molecular shape descriptor based on the norm of spherical harmonics expansion coefficients. Using this molecular representation, we parameterize molecular surfaces, i.e., isosurfaces of spatial molecular property distributions. We validate the shape descriptor in a comprehensive retrospective virtual screening experiment. In a prospective study, we virtually screen a large compound library for cyclooxygenase inhibitors, using a self-organizing map as a pre-filter and the shape descriptor for candidate prioritization. Conclusions/Significance: 12 compounds were tested in vitro for direct enzyme inhibition and in a whole blood assay. Active compounds containing a triazole scaffold were identified as direct cyclooxygenase-1 inhibitors. This outcome corroborates the usefulness of spherical harmonics for representation of molecular shape in virtual screening of large compound collections. The combination of pharmacophore and shape-based filtering of screening candidates proved to be a straightforward approach to finding novel bioactive chemotypes with minimal experimental effort

Deep Functional Maps: Structured Prediction for Dense Shape Correspondence

We introduce a new framework for learning dense correspondence between deformable 3D shapes. Existing learning based approaches model shape correspondence as a labelling problem, where each point of a query shape receives a label identifying a point on some reference domain; the correspondence is then constructed a posteriori by composing the label predictions of two input shapes. We propose a paradigm shift and design a structured prediction model in the space of functional maps, linear operators that provide a compact representation of the correspondence. We model the learning process via a deep residual network which takes dense descriptor fields defined on two shapes as input, and outputs a soft map between the two given objects. The resulting correspondence is shown to be accurate on several challenging benchmarks comprising multiple categories, synthetic models, real scans with acquisition artifacts, topological noise, and partiality.Comment: Accepted for publication at ICCV 201

Multiscale Fractal Descriptors Applied to Nanoscale Images

This work proposes the application of fractal descriptors to the analysis of nanoscale materials under different experimental conditions. We obtain descriptors for images from the sample applying a multiscale transform to the calculation of fractal dimension of a surface map of such image. Particularly, we have used the}Bouligand-Minkowski fractal dimension. We applied these descriptors to discriminate between two titanium oxide films prepared under different experimental conditions. Results demonstrate the discrimination power of proposed descriptors in such kind of application

Multiresolution analysis using wavelet, ridgelet, and curvelet transforms for medical image segmentation

Copyright @ 2011 Shadi AlZubi et al. This article has been made available through the Brunel Open Access Publishing Fund.The experimental study presented in this paper is aimed at the development of an automatic image segmentation system for classifying region of interest (ROI) in medical images which are obtained from different medical scanners such as PET, CT, or MRI. Multiresolution analysis (MRA) using wavelet, ridgelet, and curvelet transforms has been used in the proposed segmentation system. It is particularly a challenging task to classify cancers in human organs in scanners output using shape or gray-level information; organs shape changes throw different slices in medical stack and the gray-level intensity overlap in soft tissues. Curvelet transform is a new extension of wavelet and ridgelet transforms which aims to deal with interesting phenomena occurring along curves. Curvelet transforms has been tested on medical data sets, and results are compared with those obtained from the other transforms. Tests indicate that using curvelet significantly improves the classification of abnormal tissues in the scans and reduce the surrounding noise