Name
Title | ||
|---|---|---|
PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation. |
Abstract | ||
|---|---|---|
Docking studies have become popular approaches in drug design, where the binding energy of the ligand in the active site of the protein is estimated by a scoring function. Many promising techniques were developed to enhance the performance of scoring functions including the fusion of multiple scoring functions outcomes into a so-called consensus scoring function. Hereby, we evaluated the target oriented consensus technique using the energetic terms of several scoring functions. The approach was denoted PLSDA-DOCET. Optimization strategies for consensus energetic terms and scoring functions based on ROC metric were compared to classical rigid docking and to ligand-based similarity search methods comprising 2D fingerprints and ROCS. The ROCS results indicate large performance variations depending on the biological target. The AUC-based strategy of PLSDA-DOCET outperformed the other docking approaches regarding simple retrieval and scaffold-hopping. The superior performance of PLSDA-DOCET protocol relative to single and combined scoring functions was validated on an external test set. We found a relative low mean correlation of the ranks of the chemotypes retrieved by the PLSDA-DOCET protocol and all the other methods employed here. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1021/ci2002268 | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
Field | DocType | Volume |
Data mining,Docking (dog),Chemistry,Bioinformatics,Biological target,Nearest neighbor search | Journal | 51 |
Issue | ISSN | Citations |
12 | 1549-9596 | 1 |
PageRank | References | Authors |
0.35 | 2 | 5 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Sorin Avram | 1 | 5 | 2.44 |
| Liliana M Pacureanu | 2 | 2 | 1.06 |
| Edward Seclaman | 3 | 1 | 0.68 |
| Alina Bora | 4 | 13 | 2.72 |
| Ludovic Kurunczi | 5 | 4 | 2.15 |