29,277 research outputs found
Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
This work introduces a number of algebraic topology approaches, such as
multicomponent persistent homology, multi-level persistent homology and
electrostatic persistence for the representation, characterization, and
description of small molecules and biomolecular complexes. Multicomponent
persistent homology retains critical chemical and biological information during
the topological simplification of biomolecular geometric complexity.
Multi-level persistent homology enables a tailored topological description of
inter- and/or intra-molecular interactions of interest. Electrostatic
persistence incorporates partial charge information into topological
invariants. These topological methods are paired with Wasserstein distance to
characterize similarities between molecules and are further integrated with a
variety of machine learning algorithms, including k-nearest neighbors, ensemble
of trees, and deep convolutional neural networks, to manifest their descriptive
and predictive powers for chemical and biological problems. Extensive numerical
experiments involving more than 4,000 protein-ligand complexes from the PDBBind
database and near 100,000 ligands and decoys in the DUD database are performed
to test respectively the scoring power and the virtual screening power of the
proposed topological approaches. It is demonstrated that the present approaches
outperform the modern machine learning based methods in protein-ligand binding
affinity predictions and ligand-decoy discrimination
BOOL-AN: A method for comparative sequence analysis and phylogenetic reconstruction
A novel discrete mathematical approach is proposed as an additional tool for molecular systematics which does not require prior statistical assumptions concerning the evolutionary process. The method is based on algorithms generating mathematical representations directly from DNA/RNA or protein sequences, followed by the output of numerical (scalar or vector) and visual characteristics (graphs). The binary encoded sequence information is transformed into a compact analytical form, called the Iterative Canonical Form (or ICF) of Boolean functions, which can then be used as a generalized molecular descriptor. The method provides raw vector data for calculating different distance matrices, which in turn can be analyzed by neighbor-joining or UPGMA to derive a phylogenetic tree, or by principal coordinates analysis to get an ordination scattergram. The new method and the associated software for inferring phylogenetic trees are called the Boolean analysis or BOOL-AN
Object-based 2D-to-3D video conversion for effective stereoscopic content generation in 3D-TV applications
Three-dimensional television (3D-TV) has gained increasing popularity in the broadcasting domain, as it enables enhanced viewing experiences in comparison to conventional two-dimensional (2D) TV. However, its application has been constrained due to the lack of essential contents, i.e., stereoscopic videos. To alleviate such content shortage, an economical and practical solution is to reuse the huge media resources that are available in monoscopic 2D and convert them to stereoscopic 3D. Although stereoscopic video can be generated from monoscopic sequences using depth measurements extracted from cues like focus blur, motion and size, the quality of the resulting video may be poor as such measurements are usually arbitrarily defined and appear inconsistent with the real scenes. To help solve this problem, a novel method for object-based stereoscopic video generation is proposed which features i) optical-flow based occlusion reasoning in determining depth ordinal, ii) object segmentation using improved region-growing from masks of determined depth layers, and iii) a hybrid depth estimation scheme using content-based matching (inside a small library of true stereo image pairs) and depth-ordinal based regularization. Comprehensive experiments have validated the effectiveness of our proposed 2D-to-3D conversion method in generating stereoscopic videos of consistent depth measurements for 3D-TV applications
Mapping the Space of Genomic Signatures
We propose a computational method to measure and visualize interrelationships
among any number of DNA sequences allowing, for example, the examination of
hundreds or thousands of complete mitochondrial genomes. An "image distance" is
computed for each pair of graphical representations of DNA sequences, and the
distances are visualized as a Molecular Distance Map: Each point on the map
represents a DNA sequence, and the spatial proximity between any two points
reflects the degree of structural similarity between the corresponding
sequences. The graphical representation of DNA sequences utilized, Chaos Game
Representation (CGR), is genome- and species-specific and can thus act as a
genomic signature. Consequently, Molecular Distance Maps could inform species
identification, taxonomic classifications and, to a certain extent,
evolutionary history. The image distance employed, Structural Dissimilarity
Index (DSSIM), implicitly compares the occurrences of oligomers of length up to
(herein ) in DNA sequences. We computed DSSIM distances for more than
5 million pairs of complete mitochondrial genomes, and used Multi-Dimensional
Scaling (MDS) to obtain Molecular Distance Maps that visually display the
sequence relatedness in various subsets, at different taxonomic levels. This
general-purpose method does not require DNA sequence homology and can thus be
used to compare similar or vastly different DNA sequences, genomic or
computer-generated, of the same or different lengths. We illustrate potential
uses of this approach by applying it to several taxonomic subsets: phylum
Vertebrata, (super)kingdom Protista, classes Amphibia-Insecta-Mammalia, class
Amphibia, and order Primates. This analysis of an extensive dataset confirms
that the oligomer composition of full mtDNA sequences can be a source of
taxonomic information.Comment: 14 pages, 7 figures. arXiv admin note: substantial text overlap with
arXiv:1307.375
Structuprint: a scalable and extensible tool for two-dimensional representation of protein surfaces
© 2016 Kontopoulos et al.Background: The term molecular cartography encompasses a family of computational methods for two-dimensional transformation of protein structures and analysis of their physicochemical properties. The underlying algorithms comprise multiple manual steps, whereas the few existing implementations typically restrict the user to a very limited set of molecular descriptors. Results: We present Structuprint, a free standalone software that fully automates the rendering of protein surface maps, given - at the very least - a directory with a PDB file and an amino acid property. The tool comes with a default database of 328 descriptors, which can be extended or substituted by user-provided ones. The core algorithm comprises the generation of a mould of the protein surface, which is subsequently converted to a sphere and mapped to two dimensions, using the Miller cylindrical projection. Structuprint is partly optimized for multicore computers, making the rendering of animations of entire molecular dynamics simulations feasible. Conclusions: Structuprint is an efficient application, implementing a molecular cartography algorithm for protein surfaces. According to the results of a benchmark, its memory requirements and execution time are reasonable, allowing it to run even on low-end personal computers. We believe that it will be of use - primarily but not exclusively - to structural biologists and computational biochemists
- …