Name
Title | ||
|---|---|---|
Comparison of three preprocessing filters efficiency in virtual screening: identification of new putative LXRbeta regulators as a test case. |
Abstract | ||
|---|---|---|
In silico screening methodologies are widely recognized as efficient approaches in early steps of drug discovery. However, in the virtual high-throughput screening (VHTS) context, where hit compounds are searched among millions of candidates, three-dimensional comparison techniques and knowledge discovery from databases should offer a better efficiency to finding novel drug leads than those of computationally expensive molecular dockings. Therefore, the present study aims at developing a filtering methodology to efficiently eliminate unsuitable compounds in VHTS process. Several filters are evaluated in this paper. The first two are structure-based and rely on either geometrical clocking or pharmacophore depiction. The third filter is ligand-based and uses knowledge-based and fingerprint similarity techniques. These filtering methods were tested with the Liver X Receptor (LXR) as a target of therapeutic interest, as LXR is a key regulator in maintaining cholesterol homeostasis. The results show that the three considered filters are complementary so that their combination should generate consistent compound lists of potential hits. |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1021/ci900356m | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
DocType | Volume | Issue |
Journal | 50 | 5 |
ISSN | Citations | PageRank |
1549-9596 | 1 | 0.37 |
References | Authors | |
0 | 6 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Leo Ghemtio | 1 | 4 | 2.19 |
| Marie-Dominique Devignes | 2 | 213 | 23.87 |
| Malika Smaïl-Tabbone | 3 | 100 | 7.95 |
| Michel Souchet | 4 | 4 | 1.46 |
| Vincent Leroux | 5 | 1 | 1.05 |
| Bernard Maigret | 6 | 20 | 8.88 |