Title |
Accessible High-Throughput Virtual Screening Molecular Docking Software for Students and Educators
|
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Published in |
PLoS Computational Biology, May 2012
|
DOI | 10.1371/journal.pcbi.1002499 |
Pubmed ID | |
Authors |
Reed B. Jacob, Tim Andersen, Owen M. McDougal |
Abstract |
We survey low cost high-throughput virtual screening (HTVS) computer programs for instructors who wish to demonstrate molecular docking in their courses. Since HTVS programs are a useful adjunct to the time consuming and expensive wet bench experiments necessary to discover new drug therapies, the topic of molecular docking is core to the instruction of biochemistry and molecular biology. The availability of HTVS programs coupled with decreasing costs and advances in computer hardware have made computational approaches to drug discovery possible at institutional and non-profit budgets. This paper focuses on HTVS programs with graphical user interfaces (GUIs) that use either DOCK or AutoDock for the prediction of DockoMatic, PyRx, DockingServer, and MOLA since their utility has been proven by the research community, they are free or affordable, and the programs operate on a range of computer platforms. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
Canada | 1 | 50% |
Unknown | 1 | 50% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 1 | 50% |
Science communicators (journalists, bloggers, editors) | 1 | 50% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Spain | 2 | <1% |
United States | 2 | <1% |
Belgium | 2 | <1% |
United Kingdom | 2 | <1% |
Brazil | 2 | <1% |
Colombia | 1 | <1% |
France | 1 | <1% |
Germany | 1 | <1% |
Portugal | 1 | <1% |
Other | 3 | 1% |
Unknown | 256 | 94% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 52 | 19% |
Researcher | 48 | 18% |
Student > Master | 32 | 12% |
Student > Bachelor | 29 | 11% |
Professor > Associate Professor | 17 | 6% |
Other | 37 | 14% |
Unknown | 58 | 21% |
Readers by discipline | Count | As % |
---|---|---|
Agricultural and Biological Sciences | 70 | 26% |
Biochemistry, Genetics and Molecular Biology | 49 | 18% |
Chemistry | 36 | 13% |
Pharmacology, Toxicology and Pharmaceutical Science | 22 | 8% |
Medicine and Dentistry | 11 | 4% |
Other | 24 | 9% |
Unknown | 61 | 22% |