Title |
Molecular docking as a popular tool in drug design, an in silico travel
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Published in |
Advances and Applications in Bioinformatics and Chemistry : AABC, June 2016
|
DOI | 10.2147/aabc.s105289 |
Pubmed ID | |
Authors |
Jerome de Ruyck, Guillaume Brysbaert, Ralf Blossey, Marc F Lensink |
Abstract |
New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Portugal | 1 | <1% |
Italy | 1 | <1% |
Austria | 1 | <1% |
Argentina | 1 | <1% |
China | 1 | <1% |
Unknown | 697 | 99% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Bachelor | 103 | 15% |
Student > Ph. D. Student | 99 | 14% |
Student > Master | 80 | 11% |
Researcher | 52 | 7% |
Student > Doctoral Student | 28 | 4% |
Other | 103 | 15% |
Unknown | 237 | 34% |
Readers by discipline | Count | As % |
---|---|---|
Biochemistry, Genetics and Molecular Biology | 125 | 18% |
Chemistry | 110 | 16% |
Pharmacology, Toxicology and Pharmaceutical Science | 71 | 10% |
Agricultural and Biological Sciences | 49 | 7% |
Engineering | 15 | 2% |
Other | 77 | 11% |
Unknown | 255 | 36% |