Computer-aided drug-discovery techniques that account for receptor flexibility.

By Jacob D. Durrant, James Andrew McCammon. 2010

85 citations recorded by the source corpus.

Protein flexibility plays a critical role in ligand binding to both orthosteric and allosteric sites. We here review some of the computer-aided drug-design techniques currently used to account for protein flexibility, ranging from methods that probe local receptor flexibility in the region of the protein immediately adjacent to the binding site, to those that account for general flexibility in all protein regions.

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

1. Sandeepkumar Kothiwale
2. Jens Meiler
3. E. W. Lowe
4. Gregory Sliwoski
5. Wenbo Yu
6. Stefano Moro
7. Veronica Salmaso
8. R. Quiroga

In Molecular Biology

1. Sandeepkumar Kothiwale
2. Jens Meiler
3. E. W. Lowe
4. Gregory Sliwoski
5. David Baker

In Computational Chemistry & Drug Discovery

1. Sandeepkumar Kothiwale
2. Jens Meiler
3. E. W. Lowe
4. Gregory Sliwoski
5. Wenbo Yu
6. Stefano Moro
7. Veronica Salmaso
8. R. Quiroga

Citations in the corpus

• Computational Methods in Drug Discovery (2014, background): “This approach was proven to be invaluable in CADD by Schames et al. (2004) in the 2004 identification of novel HIV integrase inhibitors (Durrant and McCammon, 2010).”