| Title |
Combining 2D and 3D in silico methods for rapid selection of potential PDE5 inhibitors from multimillion compounds’ repositories: biological evaluation
|
|---|---|
| Published in |
Molecular Diversity, September 2011
|
| DOI | 10.1007/s11030-011-9335-0 |
| Pubmed ID | |
| Authors |
Tünde Tömöri, István Hajdú, László Barna, Zsolt Lőrincz, Sándor Cseh, György Dormán |
| Abstract |
Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost-effective approach when starting new drug discovery projects. If structures of active compounds are available rapid 2D similarity search can be performed on multimillion compounds' databases. This in silico approach can be combined with physico-chemical parameter filtering based on the property space of the active compounds and 3D virtual screening if the structure of the target protein is available. A multi-step virtual screening procedure was developed and applied to select potential phosphodiesterase 5 (PDE5) inhibitors in real time. The combined 2D/3D in silico method resulted in the identification of 14 novel PDE5 inhibitors with <1 μMIC(50) values and the hit rate in the second in silico selection and in vitro screening round exceeded the 20%. |
Mendeley readers
The data shown below were compiled from readership statistics for 17 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 17 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 5 | 29% |
| Professor | 2 | 12% |
| Other | 1 | 6% |
| Lecturer | 1 | 6% |
| Unspecified | 1 | 6% |
| Other | 3 | 18% |
| Unknown | 4 | 24% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 5 | 29% |
| Computer Science | 3 | 18% |
| Unspecified | 1 | 6% |
| Pharmacology, Toxicology and Pharmaceutical Science | 1 | 6% |
| Agricultural and Biological Sciences | 1 | 6% |
| Other | 2 | 12% |
| Unknown | 4 | 24% |
Attention Score in Context
This research output has an Altmetric Attention Score of 3. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 13 November 2013.
All research outputs
#7,455,523
of 22,792,160 outputs
Outputs from Molecular Diversity
#129
of 463 outputs
Outputs of similar age
#44,961
of 131,831 outputs
Outputs of similar age from Molecular Diversity
#1
of 4 outputs
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So far Altmetric has tracked 463 research outputs from this source. They receive a mean Attention Score of 3.2. This one is in the 49th percentile – i.e., 49% of its peers scored the same or lower than it.
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