16,163 research outputs found

    Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

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    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

    Identification of functionally related enzymes by learning-to-rank methods

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    Enzyme sequences and structures are routinely used in the biological sciences as queries to search for functionally related enzymes in online databases. To this end, one usually departs from some notion of similarity, comparing two enzymes by looking for correspondences in their sequences, structures or surfaces. For a given query, the search operation results in a ranking of the enzymes in the database, from very similar to dissimilar enzymes, while information about the biological function of annotated database enzymes is ignored. In this work we show that rankings of that kind can be substantially improved by applying kernel-based learning algorithms. This approach enables the detection of statistical dependencies between similarities of the active cleft and the biological function of annotated enzymes. This is in contrast to search-based approaches, which do not take annotated training data into account. Similarity measures based on the active cleft are known to outperform sequence-based or structure-based measures under certain conditions. We consider the Enzyme Commission (EC) classification hierarchy for obtaining annotated enzymes during the training phase. The results of a set of sizeable experiments indicate a consistent and significant improvement for a set of similarity measures that exploit information about small cavities in the surface of enzymes

    Recent trends, technical concepts and components of computer-assisted orthopedic surgery systems: A comprehensive review

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    Computer-assisted orthopedic surgery (CAOS) systems have become one of the most important and challenging types of system in clinical orthopedics, as they enable precise treatment of musculoskeletal diseases, employing modern clinical navigation systems and surgical tools. This paper brings a comprehensive review of recent trends and possibilities of CAOS systems. There are three types of the surgical planning systems, including: systems based on the volumetric images (computer tomography (CT), magnetic resonance imaging (MRI) or ultrasound images), further systems utilize either 2D or 3D fluoroscopic images, and the last one utilizes the kinetic information about the joints and morphological information about the target bones. This complex review is focused on three fundamental aspects of CAOS systems: their essential components, types of CAOS systems, and mechanical tools used in CAOS systems. In this review, we also outline the possibilities for using ultrasound computer-assisted orthopedic surgery (UCAOS) systems as an alternative to conventionally used CAOS systems.Web of Science1923art. no. 519
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