scholarly journals EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening

2020 ◽  
Vol 36 (14) ◽  
pp. 4200-4202 ◽  
Author(s):  
Douglas E V Pires ◽  
Wandré N P Veloso ◽  
YooChan Myung ◽  
Carlos H M Rodrigues ◽  
Michael Silk ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Supplementary Information ◽  
Supplementary Data ◽  
Web Interface ◽  
Web Based ◽  
Protein Target ◽  
User Friendly ◽  
Library Selection ◽  
Intuitive Interface

Abstract Summary EasyVS is a web-based platform built to simplify molecule library selection and virtual screening. With an intuitive interface, the tool allows users to go from selecting a protein target with a known structure and tailoring a purchasable molecule library to performing and visualizing docking in a few clicks. Our system also allows users to filter screening libraries based on molecule properties, cluster molecules by similarity and personalize docking parameters. Availability and implementation EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs. Contact [email protected] or [email protected] Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals InterLig: improved ligand-based virtual screening using topologically independent structural alignments

2020 ◽  
Vol 36 (10) ◽  
pp. 3266-3267
Author(s):  
Claudio Mirabello ◽  
Björn Wallner
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Small Molecules ◽  
Supplementary Information ◽  
Scaffold Hopping ◽  
Supplementary Data ◽  
Protein Target ◽  
The Past ◽  
3D Methods ◽  
Structural Alignments

Abstract Motivation In the past few years, drug discovery processes have been relying more and more on computational methods to sift out the most promising molecules before time and resources are spent to test them in experimental settings. Whenever the protein target of a given disease is not known, it becomes fundamental to have accurate methods for ligand-based virtual screening, which compares known active molecules against vast libraries of candidate compounds. Recently, 3D-based similarity methods have been developed that are capable of scaffold hopping and to superimpose matching molecules. Results Here, we present InterLig, a new method for the comparison and superposition of small molecules using topologically independent alignments of atoms. We test InterLig on a standard benchmark and show that it compares favorably to the best currently available 3D methods. Availability and implementation The program is available from http://wallnerlab.org/InterLig. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals GAPIN: Grouped and Aligned Protein Interface Networks

2019 ◽  
Author(s):  
Biharck M. Araújo ◽  
Aline L. Coelho ◽  
Sabrina A. Silveira ◽  
João P. R. Romanelli ◽  
Raquel C. de Melo-Minardi ◽  
...  
Keyword(s):  
Interaction Network ◽  
Supplementary Information ◽  
Protein Interface ◽  
Supplementary Data ◽  
Web Interface ◽  
Web Based ◽  
Structural Interaction ◽  
Peptidase Inhibitor ◽  
Supplementary Material ◽  
Hydrophobic Patterns

AbstractSummaryGAPIN is a web-based application for structural interaction network analysis among any type of PDB molecules, regardless of whether their interfaces are between chain-chain or chain-ligand. A special emphasis is given to graph clustering, allowing users to scrutinize target contexts for ligand candidates. We show how GAPIN can be used to unveil underlying hydrophobic patterns on a set of peptidase-inhibitor complexes. In another experiment, we show there is a positive correlation between cluster sizes and the presence of druggable spots, indicating that the clustering may discriminate the higher complexity of these hot subnetworks.Availability and implementationGAPIN is freely available as an easy-to-use web interface at https://[email protected], [email protected] informationSupplementary data are available online.

scholarly journals ccNetViz: a WebGL-based JavaScript library for visualization of large networks

2020 ◽  
Vol 36 (16) ◽  
pp. 4527-4529
Author(s):  
Ales Saska ◽  
David Tichy ◽  
Robert Moore ◽  
Achilles Rasquinha ◽  
Caner Akdas ◽  
...  
Keyword(s):  
Systems Biology ◽  
Complex Networks ◽  
Open Source ◽  
High Speed ◽  
A Priori ◽  
Supplementary Information ◽  
Network Visualization ◽  
Supplementary Data ◽  
Web Based ◽  
Flow Of Information

Abstract Summary Visualizing a network provides a concise and practical understanding of the information it represents. Open-source web-based libraries help accelerate the creation of biologically based networks and their use. ccNetViz is an open-source, high speed and lightweight JavaScript library for visualization of large and complex networks. It implements customization and analytical features for easy network interpretation. These features include edge and node animations, which illustrate the flow of information through a network as well as node statistics. Properties can be defined a priori or dynamically imported from models and simulations. ccNetViz is thus a network visualization library particularly suited for systems biology. Availability and implementation The ccNetViz library, demos and documentation are freely available at http://helikarlab.github.io/ccNetViz/. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Epidemiological modeling in StochSS Live!

2021 ◽  
Author(s):  
Richard Jiang ◽  
Bruno Jacob ◽  
Matthew Geiger ◽  
Sean Matthew ◽  
Bryan Rumsey ◽  
...  
Keyword(s):  
Stochastic Model ◽  
Epidemiological Model ◽  
Supplementary Information ◽  
Supplementary Data ◽  
Web Based ◽  
Epidemiological Modeling ◽  
Modeling Simulation ◽  
Wide Range ◽  
Biochemical Systems

Abstract Summary We present StochSS Live!, a web-based service for modeling, simulation and analysis of a wide range of mathematical, biological and biochemical systems. Using an epidemiological model of COVID-19, we demonstrate the power of StochSS Live! to enable researchers to quickly develop a deterministic or a discrete stochastic model, infer its parameters and analyze the results. Availability and implementation StochSS Live! is freely available at https://live.stochss.org/ Supplementary information Supplementary data are available at Bioinformatics online.

CPVA: a web-based metabolomic tool for chromatographic peak visualization and annotation

2020 ◽  
Vol 36 (12) ◽  
pp. 3913-3915
Author(s):  
Hemi Luan ◽  
Xingen Jiang ◽  
Fenfen Ji ◽  
Zhangzhang Lan ◽  
Zongwei Cai ◽  
...  
Keyword(s):  
False Positive ◽  
Supplementary Information ◽  
Liquid Chromatography Mass Spectrometry ◽  
Targeted Metabolomics ◽  
Metabolomics Data ◽  
Web Based ◽  
Tremendous Amount ◽  
Chromatographic Peaks ◽  
User Friendly

Abstract Motivation Liquid chromatography–mass spectrometry-based non-targeted metabolomics is routinely performed to qualitatively and quantitatively analyze a tremendous amount of metabolite signals in complex biological samples. However, false-positive peaks in the datasets are commonly detected as metabolite signals by using many popular software, resulting in non-reliable measurement. Results To reduce false-positive calling, we developed an interactive web tool, termed CPVA, for visualization and accurate annotation of the detected peaks in non-targeted metabolomics data. We used a chromatogram-centric strategy to unfold the characteristics of chromatographic peaks through visualization of peak morphology metrics, with additional functions to annotate adducts, isotopes and contaminants. CPVA is a free, user-friendly tool to help users to identify peak background noises and contaminants, resulting in decrease of false-positive or redundant peak calling, thereby improving the data quality of non-targeted metabolomics studies. Availability and implementation The CPVA is freely available at http://cpva.eastus.cloudapp.azure.com. Source code and installation instructions are available on GitHub: https://github.com/13479776/cpva. Supplementary information Supplementary data are available at Bioinformatics online.

MetaADEDB 2.0: a comprehensive database on adverse drug events

2020 ◽  
Author(s):  
Zhuohang Yu ◽  
Zengrui Wu ◽  
Weihua Li ◽  
Guixia Liu ◽  
Yun Tang
Keyword(s):  
Safety Assessment ◽  
Adverse Drug Events ◽  
Adverse Event Reporting System ◽  
Adverse Event Reporting ◽  
Supplementary Information ◽  
Online Database ◽  
Web Interface ◽  
Drug Discovery And Development ◽  
Comprehensive Information ◽  
User Friendly

Abstract Summary MetaADEDB is an online database we developed to integrate comprehensive information on adverse drug events (ADEs). The first version of MetaADEDB was released in 2013 and has been widely used by researchers. However, it has not been updated for more than seven years. Here, we reported its second version by collecting more and newer data from the U.S. FDA Adverse Event Reporting System (FAERS) and Canada Vigilance Adverse Reaction Online Database, in addition to the original three sources. The new version consists of 744 709 drug–ADE associations between 8498 drugs and 13 193 ADEs, which has an over 40% increase in drug–ADE associations compared to the previous version. Meanwhile, we developed a new and user-friendly web interface for data search and analysis. We hope that MetaADEDB 2.0 could provide a useful tool for drug safety assessment and related studies in drug discovery and development. Availability and implementation The database is freely available at: http://lmmd.ecust.edu.cn/metaadedb/. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals BIOLITMAP: a web-based geolocated, temporal and thematic visualization of the evolution of bioinformatics publications

2018 ◽  
Vol 35 (14) ◽  
pp. 2518-2520
Author(s):  
Adrián Bazaga ◽  
Alfonso Valencia ◽  
María- JoséRementeria
Keyword(s):  
General Public ◽  
Fast Growth ◽  
Supplementary Information ◽  
Supplementary Data ◽  
Web Based ◽  
Research Publications

Abstract Motivation The fast growth of bioinformatics adds a significant difficulty to assess the contribution, geographical and thematic distribution of the research publications. Results To help researchers, grant agencies and general public to assess the progress in bioinformatics, we have developed BIOLITMAP, a web-based geolocation system that allows an easy and sensible exploration of the publications by institution, year and topic. Availability and implementation BIOLITMAP is available at http://socialanalytics.bsc.es/biolitmap and the sources have been deposited at https://github.com/inab/BIOLITMAP. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals YeastSpotter: accurate and parameter-free web segmentation for microscopy images of yeast cells

2019 ◽  
Vol 35 (21) ◽  
pp. 4525-4527 ◽  
Author(s):  
Alex X Lu ◽  
Taraneh Zarin ◽  
Ian S Hsu ◽  
Alan M Moses
Keyword(s):  
Image Analysis ◽  
Web Application ◽  
Single Cells ◽  
Yeast Cells ◽  
Supplementary Information ◽  
Supplementary Data ◽  
User Friendly ◽  
Microscopy Images

Abstract Summary We introduce YeastSpotter, a web application for the segmentation of yeast microscopy images into single cells. YeastSpotter is user-friendly and generalizable, reducing the computational expertise required for this critical preprocessing step in many image analysis pipelines. Availability and implementation YeastSpotter is available at http://yeastspotter.csb.utoronto.ca/. Code is available at https://github.com/alexxijielu/yeast_segmentation. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals INDRA-IPM: interactive pathway modeling using natural language with automated assembly

2019 ◽  
Vol 35 (21) ◽  
pp. 4501-4503 ◽  
Author(s):  
Petar V Todorov ◽  
Benjamin M Gyori ◽  
John A Bachman ◽  
Peter K Sorger
Keyword(s):  
Natural Language Processing ◽  
Natural Language ◽  
Web Service ◽  
Language Processing ◽  
Source Code ◽  
Supplementary Information ◽  
Expression Data ◽  
Supplementary Data ◽  
Automated Assembly ◽  
Web Based

Abstract Summary INDRA-IPM (Interactive Pathway Map) is a web-based pathway map modeling tool that combines natural language processing with automated model assembly and visualization. INDRA-IPM contextualizes models with expression data and exports them to standard formats. Availability and implementation INDRA-IPM is available at: http://pathwaymap.indra.bio. Source code is available at http://github.com/sorgerlab/indra_pathway_map. The underlying web service API is available at http://api.indra.bio:8000. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals MitoTrack, a user-friendly semi-automatic software for lineage tracking in living embryos

2019 ◽  
Author(s):  
A Trullo ◽  
J Dufourt ◽  
M Lagha
Keyword(s):  
Graphical User Interface ◽  
Transcriptional Activation ◽  
Supplementary Information ◽  
Supplementary Data ◽  
Automatic Image Analysis ◽  
Lineage Tree ◽  
Automatic Software ◽  
Integrated Software ◽  
Lineage Tracking ◽  
User Friendly

Abstract Motivation During development, progenitor cells undergo multiple rounds of cellular divisions during which transcriptional programs must be faithfully propagated. Investigating the timing of transcriptional activation, which is a highly stochastic phenomenon, requires the analysis of large amounts of data. In order to perform automatic image analysis of transcriptional activation, we developed a software that segments and tracks both small and large objects, leading the user from raw data up to the results in their final form. Results MitoTrack is a user-friendly open-access integrated software that performs the specific dual task of reporting the precise timing of transcriptional activation while keeping lineage tree history for each nucleus of a living developing embryo. The software works automatically but provides the possibility to easily supervise, correct and validate each step. Availability and implementation MitoTrack is an open source Python software, embedded within a graphical user interface (download here). Supplementary information Supplementary data are available at Bioinformatics online.

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