Induced fit docking, and the use of QM/MM methods in docking.
By M. Xu, Markus A. Lill. 2013
47 citations recorded by the source corpus.
Docking methods are popular computational techniques in drug discovery to identify new active molecules that bind to a given biological target. Although widely used, the predictive reliability of docking methods is often limited by the inability to accurately and efficiently model protein flexibility and quantify binding strength. We highlight several emerging concepts that address those methodological issues including a discussion on the incorporation of QM/MM methodologies in the scoring process.
Subfields: Computational Theory and Mathematics, Molecular Biology, 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 Computational Theory and Mathematics
- Glaucius Oliva
- L. Ferreira
- Ricardo N Dos Santos
- Adriano Defini Andricopulo
- Luca Pinzi
- Giulio Rastelli
In Molecular Biology
In Computational Chemistry & Drug Discovery
- Glaucius Oliva
- Adriano Defini Andricopulo
- L. Ferreira
- Ricardo N Dos Santos
- Giulio Rastelli
- Luca Pinzi
Citations in the corpus
- Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “Despite the recent resurgence of covalent drugs, molecular modeling methods devised to address the problem of covalent docking are not as developed as those dedicated to noncovalent docking [92].”