Every Friday ELIXIR CZ organizes webinars to explore their portfolio of tools and services. Registration is not needed: https://global.gotomeeting.com/join/508817845
Recordings are published at ELIXIR CZ YouTube channel.
Biomolecular simulations are computationally expensive calculations. For this reason most simulations nowadays span nanosecond or microsecond time scales. Many interesting processes, such as protein-ligand binding or protein-folding take place in much longer time scales. Metadynamics is one of most popular method developed to accelerate molecular simulations. We have developed an R package Metadynminer for analysis and visualization of the results of metadynamics in popular R statistical package. Furthermore, we provide a Metadynreporter web service via a Galaxy portal.
30.4.2021 at 9:30 Pavel Polishchuk from Palacký University will talk about SPCI: Structural and physicochemical interpretation of QSAR models
The SPCI tool enables automatic building of quantitative structure-activity relationship (QSAR) models and their interpretation. Interpretation is performed in terms of contribution of individual atoms or substructures into the modeling activity which information can be used for molecule optimization and visualization of structure-activity relationship captured by a model to better understand decision making of a model. The tool is available online https://spci.imtm.cz as well as a standalone application.