Combining docking and molecular dynamic simulations in drug design

By Hernán Alonso, Andrey A. Bliznyuk, Jill E. Gready. 2006

699 citations recorded by the source corpus.

Subfields: Occupational Therapy, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Occupational Therapy

1. Stefano Moro
2. Veronica Salmaso

In Computational Chemistry & Drug Discovery

1. L. Ferreira
2. Glaucius Oliva
3. Ricardo N Dos Santos
4. Adriano Defini Andricopulo
5. Stefano Moro
6. Hong-Xing Zhang
7. Meng Cui
8. Mihaly Mezei

Citations in the corpus

• Molecular Docking and Structure-Based Drug Design Strategies (2015, methodology): “MD can additionally be used to estimate the stability of a ligand-receptor complex proposed by molecular docking [101].”
• Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview (2018, methodology): “MD has further applications as a docking-coupled technique (Alonso et al., 2006) more anchored to the induced-fit model, as it can be used to assess stability (Sabbadin et al., 2014; Yu et al., 2018), to refine and to rescore docking poses (Rastelli et al., 2009).”
• Molecular dynamics simulations and novel drug discovery (2018, methodology): “MD simulations combined with binding free energy calculations have also been shown to be a good strategy to improve the enrichment factor of virtual screening because it can improve the accuracy of binding ability prediction between ligands and the target [16,17].”
• Molecular docking: a powerful approach for structure-based drug discovery. (2011, background): “Recently many efforts have been made to deal with the flexibility of the receptor [36-42], however, flexible receptor docking, especially backbone flexibility in receptors, still presents a major challenge for available docking methods.”