Chapter title |
Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design
|
---|---|
Chapter number | 18 |
Book title |
Computational Drug Discovery and Design
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-7756-7_18 |
Pubmed ID | |
Book ISBNs |
978-1-4939-7755-0, 978-1-4939-7756-7
|
Authors |
Louis-Philippe Morency, Francis Gaudreault, Rafael Najmanovich, Morency, Louis-Philippe, Gaudreault, Francis, Najmanovich, Rafael |
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. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 30 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 4 | 13% |
Researcher | 3 | 10% |
Student > Doctoral Student | 3 | 10% |
Student > Bachelor | 2 | 7% |
Professor | 2 | 7% |
Other | 6 | 20% |
Unknown | 10 | 33% |
Readers by discipline | Count | As % |
---|---|---|
Biochemistry, Genetics and Molecular Biology | 5 | 17% |
Pharmacology, Toxicology and Pharmaceutical Science | 3 | 10% |
Chemistry | 3 | 10% |
Agricultural and Biological Sciences | 1 | 3% |
Computer Science | 1 | 3% |
Other | 4 | 13% |
Unknown | 13 | 43% |