Search results for "computer.software_genre"
showing 10 items of 3858 documents
Assessing model accuracy using the homology modeling automatically software
2007
Homology modeling is a powerful technique that greatly increases the value of experimental structure determination by using the structural information of one protein to predict the structures of homologous proteins. We have previously described a method of homology modeling by satisfaction of spatial restraints (Li et al., Protein Sci 1997;6:956-970). The Homology Modeling Automatically (HOMA) web site,http://www-nmr.cabm.rutgers.edu/HOMA, is a new tool, using this method to predict 3D structure of a target protein based on the sequence alignment of the target protein to a template protein and the structure coordinates of the template. The user is presented with the resulting models, togeth…
Quality assessment of protein NMR structures.
2013
Biomolecular NMR structures are now routinely used in biology, chemistry, and bioinformatics. Methods and metrics for assessing the accuracy and precision of protein NMR structures are beginning to be standardized across the biological NMR community. These include both knowledge-based assessment metrics, parameterized from the database of protein structures, and model versus data assessment metrics. On line servers are available that provide comprehensive protein structure quality assessment reports, and efforts are in progress by the world-wide Protein Data Bank (wwPDB) to develop a biomolecular NMR structure quality assessment pipeline as part of the structure deposition process. These qu…
Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review
2006
Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure …
Protein knot server: detection of knots in protein structures
2007
KNOTS (http://knots.mit.edu) is a web server that detects knots in protein structures. Several protein structures have been reported to contain intricate knots. The physiological role of knots and their effect on folding and evolution is an area of active research. The user submits a PDB id or uploads a 3D protein structure in PDB or mmCIF format. The current implementation of the server uses the Alexander polynomial to detect knots. The results of the analysis that are presented to the user are the location of the knot in the structure, the type of the knot and an interactive visualization of the knot. The results can also be downloaded and viewed offline. The server also maintains a regul…
Enhancing dynamic graphical analysis with the Lisp-Stat language and the ViSta statistical program
2005
Presented is a sample of computerized methods aimed at multidimensional scaling and psychometric item analysis that offer a dynamic graphical interface to execute analyses and help visualize the results. These methods show how the Lisp-Stat programming language and the ViSta statistical program can be jointly applied to develop powerful computer applications that enhance dynamic graphical analysis methods. The feasibility of this combined strategy relies on two main features: (1) The programming architecture of ViSta enables users to add new statistical methods as plug-ins, which are integrated into the program environment and can make use of all the functions already available in ViSta (e.…
A Probabilistic Analysis About the Concepts of Difficulty and Usefulness of a Molecular Ranking Classification
2013
Discerning between the concepts of difficulty and usefulness of a molecular ranking classification is of significant importance in virtual design chemistry. Here, both concepts are viewed from the statistical and practical point of view according to the standard definitions of enrichment and statistical significance p-values. These parameters are useful not only to compare distinct rankings obtained for the same molecular database, but also in order to compare the ones established in distinct molecular sets from an objective point of view.
Are the Emotions Expressed in Music Genre-specific? An Audio-based Evaluation of Datasets Spanning Classical, Film, Pop and Mixed Genres
2011
Abstract Empirical studies of emotions in music have described therole of individual musical features in recognizing particular emotions. However, no attempts have been made as yet to establish if there is a link between particular emotions and a specific genre. Here this is investigated byanalysing nine separate datasets that represent categories ranging from classical (three sets), and film music (two), to popular music (two), and mixed genre (two). Atotal of 39 musical features were extracted from the audio. Models were then constructed from theseto explain self-reports of valence and arousal, by using multiple andRandom Forest regression. The models were fully validated across the datas…
Distributed evolutionary approach to data clustering and modeling
2014
In this article we describe a framework (DEGA-Gen) for the application of distributed genetic algorithms for detection of communities in networks. The framework proposes efficient ways of encoding the network in the chromosomes, greatly optimizing the memory use and computations, resulting in a scalable framework. Different objective functions may be used for producing division of network into communities. The framework is implemented using open source implementation of MapReduce paradigm, Hadoop. We validate the framework by developing community detection algorithm, which uses modularity as measure of the division. Result of the algorithm is the network, partitioned into non-overlapping co…
Topological Approach to Drug Design
1995
In this paper we demonstrated that by an adequate combination of different topological indices it is possible to select and design new active compounds in different therapeutical scopes, with a very high efficiency level. Particularly successful in the search of new "lead drugs", the results show the surprising ability of the topological methods to describe molecular structures.
Automatic Assessment of Depression Based on Visual Cues: A Systematic Review
2019
International audience; Automatic depression assessment based on visual cues is a rapidly growing research domain. The present exhaustive review of existing approaches as reported in over sixty publications during the last ten years focuses on image processing and machine learning algorithms. Visual manifestations of depression, various procedures used for data collection, and existing datasets are summarized. The review outlines methods and algorithms for visual feature extraction, dimensionality reduction, decision methods for classification and regression approaches, as well as different fusion strategies. A quantitative meta-analysis of reported results, relying on performance metrics r…