Katrin Stierand, Christiane Ehrt (BioData)
03.11.2021 (2 PM - 5 PM)
Online via Zoom
Our workshop is dedicated to an introduction into molecular docking for structure-based drug design. We will introduce crucial steps for binding pose prediction and scoring and will show how the tools on the ProteinsPlus web server can support researchers with this challenging task. Our recently published molecular docking tool JAMDA unites the strengths of various well-designed tools for the preparation of the binding sites, the ligands, and the molecular docking in general. It is accessible to the public via the ProteinsPlus web server (https://proteins.plus) and enables researchers involved in structure-based drug design to test their ideas and hypotheses via molecular docking. Through comprehensive introduction sessions and hands-on exercises, we will introduce the tool to interested users, will answer questions, and will provide in-depth knowledge on how to fine-tune the docking process to optimize the results. After attending to our workshop, the attendees will be able to analyze the suitability of structures for molecular docking, perform docking studies on their target of interest, and analyze their results by utilizing further easy-to-use tools on the web server, e.g., for efficient visualization of interactions.
This course is designed for life and computer scientists with interest in protein structures and structure-based drug design, but only very basic experience. Topics include: Finding and selecting protein structure data, molecular docking to a target of interest, post-processing of the molecular docking results, critical evaluation of the docking results.
Usage of ProteinsPlus, especially the tools EDIA, JAMDA, and PoseView
General knowledge of proteins and their role in life sciences
Protein structures, protein-ligand interactions, molecular modeling, molecular docking, ProteinsPlus
ProteinsPlus-Tools EDIA, JAMDA, PoseView