Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.0c01030
Abstract: The main protease (Mpro) of the SARS-CoV-2 virus is one focus of drug development efforts for COVID-19. Here, we show that interactive molecular dynamics in virtual reality (iMD-VR) is a useful and effective tool for… read more here.
Keywords: dynamics virtual; molecular dynamics; interactive molecular; virtual reality ... See more keywords
Interactive molecular causal networks of hypertension using a fast machine learning algorithm MRdualPC
Sign Up to like & getrecommendations! Published in 2024 at "BMC Medical Research Methodology"
DOI: 10.1186/s12874-024-02229-y
Abstract: Background Understanding the complex interactions between genes and their causal effects on diseases is crucial for developing targeted treatments and gaining insight into biological mechanisms. However, the analysis of molecular networks, especially in the context… read more here.
Keywords: hypertension using; molecular networks; interactive molecular; causal ... See more keywords
Stmol: A component for building interactive molecular visualizations within streamlit web-applications
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2022.990846
Abstract: Streamlit is an open-source Python coding framework for building web-applications or “web-apps” and is now being used by researchers to share large data sets from published studies and other resources. Here we present Stmol, an… read more here.
Keywords: within streamlit; molecular visualizations; interactive molecular; streamlit web ... See more keywords