| Chapter title |
Structure-Based Virtual Screening of Commercially Available Compound Libraries
|
|---|---|
| Chapter number | 4 |
| Book title |
High Throughput Screening
|
| Published in |
Methods in molecular biology, January 2016
|
| DOI | 10.1007/978-1-4939-3673-1_4 |
| Pubmed ID | |
| Book ISBNs |
978-1-4939-3671-7, 978-1-4939-3673-1
|
| Authors |
Dmitri Kireev, Kireev, Dmitri |
| Abstract |
Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF). |
Mendeley readers
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| India | 1 | 8% |
| Unknown | 11 | 92% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 2 | 17% |
| Student > Bachelor | 1 | 8% |
| Other | 1 | 8% |
| Researcher | 1 | 8% |
| Professor > Associate Professor | 1 | 8% |
| Other | 0 | 0% |
| Unknown | 6 | 50% |
| Readers by discipline | Count | As % |
|---|---|---|
| Biochemistry, Genetics and Molecular Biology | 4 | 33% |
| Computer Science | 1 | 8% |
| Agricultural and Biological Sciences | 1 | 8% |
| Unknown | 6 | 50% |