Difference between revisions of "2023 DOCK tutorial 1 with PDBID 4S0V"
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= Introduction = | = Introduction = | ||
| − | = What is DOCK? = | + | == What is DOCK? == |
| + | Many drugs are small molecular compounds that attach, or bind, or a protein in our bodies to change how that protein functions. Traditionally drug discovery was done through a type of "trial and error" process. The DOCK software brings drug discovery into the 21st century and uses software to bind thousands of small molecular compounds to a specific protein and evaluate the results. The software brings together the small molecule, known as the ligand, and the larger protein and "DOCK"s them together. This tutorial will walk you through preparing a protein and ligand for DOCK'ing using an example complex from the protein data bank (https://www.rcsb.org/), complex # 4S0V. | ||
| + | == Directory layout == | ||
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| − | + | == Example Complex PDB #4S0V == | |
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= Preparation of the ligand and protein = | = Preparation of the ligand and protein = | ||
Revision as of 15:23, 10 February 2023
This tutorial teaches you how to dock a drug molecule to a receptor.
Contents
Introduction
What is DOCK?
Many drugs are small molecular compounds that attach, or bind, or a protein in our bodies to change how that protein functions. Traditionally drug discovery was done through a type of "trial and error" process. The DOCK software brings drug discovery into the 21st century and uses software to bind thousands of small molecular compounds to a specific protein and evaluate the results. The software brings together the small molecule, known as the ligand, and the larger protein and "DOCK"s them together. This tutorial will walk you through preparing a protein and ligand for DOCK'ing using an example complex from the protein data bank (https://www.rcsb.org/), complex # 4S0V.
