| DOI | Resolve DOI: https://doi.org/10.1007/978-1-4939-7756-7_18 |
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| Author | Search for: Morency, Louis-Philippe; Search for: Gaudreault, Francis1; Search for: Najmanovich, Rafael |
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| Affiliation | - National Research Council of Canada. Human Health Therapeutics
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| Format | Text, Book Chapter |
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| Subject | computer-aided drug design; binding mode prediction; lead identification; molecular docking; molecular flexibility; molecular recognition; protein–ligand complex |
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| Abstract | Docking simulations help us understand molecular interactions. Here we present a hands-on tutorial to utilize FlexAID (Flexible Artificial Intelligence Docking), an open source molecular docking software between ligands such as small molecules or peptides and macromolecules such as proteins and nucleic acids. The tutorial uses the NRGsuite PyMOL plugin graphical user interface to set up and visualize docking simulations in real time as well as detect and refine target cavities. The ease of use of FlexAID and the NRGsuite combined with its superior performance relative to widely used docking software provides nonexperts with an important tool to understand molecular interactions with direct applications in structure-based drug design and virtual high-throughput screening. |
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| Publication date | 2018-03-29 |
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| Publisher | Springer |
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| In | |
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| Series | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 23003545 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | b17bef31-9bd6-4c05-bce6-d4191f07907e |
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| Record created | 2018-07-18 |
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| Record modified | 2020-06-18 |
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