Chapter title |
A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity
|
---|---|
Chapter number | 9 |
Book title |
Rational Drug Design
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-8630-9_9 |
Pubmed ID | |
Book ISBNs |
978-1-4939-8629-3, 978-1-4939-8630-9
|
Authors |
Andrew Anighoro, Jürgen Bajorath, Anighoro, Andrew, Bajorath, Jürgen |
Abstract |
In structure-based virtual screening (SBVS), a scoring function is usually applied to rank a database of docked compounds. Docking programs are often successful in reproducing experimental binding modes; however, the estimation of binding affinity still is the Achilles' heel of docking. The integration of SB and ligand-based (LB) methods is considered a promising strategy to increase hit rates in VS. Herein, we describe a hybrid protocol that is based on the assessment of binding mode similarity between docked compounds and a bound reference ligand. In this context, both experimental and computationally modeled poses have been successfully used as references for three-dimensional (3D) similarity calculations. In this chapter, the methods applied in recent validation studies are described. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 8 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Master | 4 | 50% |
Student > Doctoral Student | 1 | 13% |
Other | 1 | 13% |
Professor | 1 | 13% |
Student > Postgraduate | 1 | 13% |
Other | 0 | 0% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 4 | 50% |
Pharmacology, Toxicology and Pharmaceutical Science | 2 | 25% |
Agricultural and Biological Sciences | 1 | 13% |
Computer Science | 1 | 13% |