This title appears in the Scientific Report :
2017
Please use the identifier:
http://dx.doi.org/10.1002/wcms.1320 in citations.
Recent advances in dynamic docking for drug discovery
Recent advances in dynamic docking for drug discovery
Molecular docking allows the evaluation of ligand-target complementarity. This is the crucial first step in small-molecule drug discovery. Over the last decade, increasing computer power and more efficient molecular dynamics (MD) software have prompted the use of MD for molecular docking. The result...
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Personal Name(s): | De Vivo, Marco (Corresponding author) |
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Cavalli, Andrea (Corresponding author) | |
Contributing Institute: |
Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 |
Published in: | Wiley interdisciplinary reviews / Computational Molecular Science, 7 (2017) 6, S. e1320 - |
Imprint: |
Malden, MA
Wiley-Blackwell
2017
|
DOI: |
10.1002/wcms.1320 |
Document Type: |
Journal Article |
Research Program: |
Theory, modelling and simulation |
Publikationsportal JuSER |
Molecular docking allows the evaluation of ligand-target complementarity. This is the crucial first step in small-molecule drug discovery. Over the last decade, increasing computer power and more efficient molecular dynamics (MD) software have prompted the use of MD for molecular docking. The resulting dynamic docking offers major improvements by (1) taking full account of the structural flexibility of the drug-target system and (2) allowing the computation of the free energy and kinetics associated with drug binding. Here, we examine the recent advances in dynamic docking, while also considering the challenges and limitations that this powerful approach must overcome to impact fast-paced drug discovery. |