Dataset Information

VSpipe-GUI, an Interactive Graphical User Interface for Virtual Screening and Hit Selection.

ABSTRACT: Virtual screening of large chemical libraries is essential to support computer-aided drug development, providing a rapid and low-cost approach for further experimental validation. However, existing computational packages are often for specialised users or platform limited. Previously, we developed VSpipe, an open-source semi-automated pipeline for structure-based virtual screening. We have now improved and expanded the initial command-line version into an interactive graphical user interface: VSpipe-GUI, a cross-platform open-source Python toolkit functional in various operating systems (e.g., Linux distributions, Windows, and Mac OS X). The new implementation is more user-friendly and accessible, and considerably faster than the previous version when AutoDock Vina is used for docking. Importantly, we have introduced a new compound selection module (i.e., spatial filtering) that allows filtering of docked compounds based on specified features at the target binding site. We have tested the new VSpipe-GUI on the Hepatitis C Virus NS3 (HCV NS3) protease as the target protein. The pocket-based and interaction-based modes of the spatial filtering module showed efficient and specific selection of ligands from the virtual screening that interact with the HCV NS3 catalytic serine 139.

SUBMITTER: Hussain R

PROVIDER: S-EPMC10889202 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

VSpipe-GUI, an Interactive Graphical User Interface for Virtual Screening and Hit Selection.

Hussain Rashid R Hackett Andrew Scott AS Álvarez-Carretero Sandra S Tabernero Lydia L

International journal of molecular sciences 20240207 4

Virtual screening of large chemical libraries is essential to support computer-aided drug development, providing a rapid and low-cost approach for further experimental validation. However, existing computational packages are often for specialised users or platform limited. Previously, we developed VSpipe, an open-source semi-automated pipeline for structure-based virtual screening. We have now improved and expanded the initial command-line version into an interactive graphical user interface: VS ...[more]

PMID: 38396680

Similar Datasets

Project description:We developed CEPS as an open access MATLAB® GUI (graphical user interface) for the analysis of Complexity and Entropy in Physiological Signals (CEPS), and demonstrate its use with an example data set that shows the effects of paced breathing (PB) on variability of heart, pulse and respiration rates. CEPS is also sufficiently adaptable to be used for other time series physiological data such as EEG (electroencephalography), postural sway or temperature measurements. Data were collected from a convenience sample of nine healthy adults in a pilot for a larger study investigating the effects on vagal tone of breathing paced at various different rates, part of a development programme for a home training stress reduction system. The current version of CEPS focuses on those complexity and entropy measures that appear most frequently in the literature, together with some recently introduced entropy measures which may have advantages over those that are more established. Ten methods of estimating data complexity are currently included, and some 28 entropy measures. The GUI also includes a section for data pre-processing and standard ancillary methods to enable parameter estimation of embedding dimension m and time delay τ ('tau') where required. The software is freely available under version 3 of the GNU Lesser General Public License (LGPLv3) for non-commercial users. CEPS can be downloaded from Bitbucket. In our illustration on PB, most complexity and entropy measures decreased significantly in response to breathing at 7 breaths per minute, differentiating more clearly than conventional linear, time- and frequency-domain measures between breathing states. In contrast, Higuchi fractal dimension increased during paced breathing. We have developed CEPS software as a physiological data visualiser able to integrate state of the art techniques. The interface is designed for clinical research and has a structure designed for integrating new tools. The aim is to strengthen collaboration between clinicians and the biomedical community, as demonstrated here by using CEPS to analyse various physiological responses to paced breathing.

Project description:BACKGROUND:Even though R is one of the most commonly used statistical computing environments, it lacks a graphical user interface (GUI) that appeals to students, researchers, lecturers, and practitioners in medicine and pharmacy for conducting standard data analytics. Current GUIs built on top of R, such as EZR and R-Commander, aim to facilitate R coding and visualization, but most of the functionalities are still accessed through a command-line interface (CLI). To assist practitioners of medicine and pharmacy and researchers to run most routines in fundamental statistical analysis, we developed an interactive GUI; i.e., MEPHAS, to support various web-based systems that are accessible from laptops, workstations, or tablets, under Windows, macOS (and IOS), or Linux. In addition to fundamental statistical analysis, advanced statistics such as the extended Cox regression and dimensional analyses including partial least squares regression (PLS-R) and sparse partial least squares regression (SPLS-R), are also available in MEPHAS. RESULTS:MEPHAS is a web-based GUI (https://alain003.phs.osaka-u.ac.jp/mephas/) that is based on a shiny framework. We also created the corresponding R package mephas (https://mephas.github.io/). Thus far, MEPHAS has supported four categories of statistics, including probability, hypothesis testing, regression models, and dimensional analyses. Instructions and help menus were accessible during the entire analytical process via the web-based GUI, particularly advanced dimensional data analysis that required much explanation. The GUI was designed to be intuitive for non-technical users to perform various statistical functions, e.g., managing data, customizing plots, setting parameters, and monitoring real-time results, without any R coding from users. All generated graphs can be saved to local machines, and tables can be downloaded as CSV files. CONCLUSION:MEPHAS is a free and open-source web-interactive GUI that was designed to support statistical data analyses and prediction for medical and pharmaceutical practitioners and researchers. It enables various medical and pharmaceutical statistical analyses through interactive parameter settings and dynamic visualization of the results.

Dataset Information

VSpipe-GUI, an Interactive Graphical User Interface for Virtual Screening and Hit Selection.

Publications

VSpipe-GUI, an Interactive Graphical User Interface for Virtual Screening and Hit Selection.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets