Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein...

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Main Authors: Vosmeer, C. Ruben, Pool, René, van Stee, Mariël F., Perić-Hassler, Lovorka, Vermeulen, Nico P. E., Geerke, Daan P.
Format: Artigo
Sprog:Inglês
Udgivet: Molecular Diversity Preservation International (MDPI) 2014
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Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3907839/
https://ncbi.nlm.nih.gov/pubmed/24413750
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms15010798
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