Abstract
Virtual screening (VS) overcomes the limitations of traditional high-throughput screening (HTS) by applying computer-based methods in drug discovery. VS takes advantage of fast algorithms to filter chemical space and successfully
select potential drug candidates. A key aspect in structure-based VS is the sampling of ligand-receptor conformations and the evaluation of these poses to predict near-native binding modes. The development of fast and
accurate algorithms during the last few years has allowed VS to become an important tool in drug discovery and design. Herein, an overview of widely used ligand-based (e.g., similarity, pharmacophore searches) and structurebased
(protein-ligand docking) VS methods is discussed. Their strengths and limitations are described, along with many successful stories. This review not only serves as an introductory guide for inexperienced VS users but also
presents a general overview of the current state and scope of these powerful tools.
select potential drug candidates. A key aspect in structure-based VS is the sampling of ligand-receptor conformations and the evaluation of these poses to predict near-native binding modes. The development of fast and
accurate algorithms during the last few years has allowed VS to become an important tool in drug discovery and design. Herein, an overview of widely used ligand-based (e.g., similarity, pharmacophore searches) and structurebased
(protein-ligand docking) VS methods is discussed. Their strengths and limitations are described, along with many successful stories. This review not only serves as an introductory guide for inexperienced VS users but also
presents a general overview of the current state and scope of these powerful tools.
| Original language | English |
|---|---|
| Pages (from-to) | 249-264 |
| Number of pages | 16 |
| Journal | BioTechnologia |
| Volume | 92 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2011 |
Keywords
- High-throughput virtual screening
- Drug design
- Drug discovery
- Ligand-based
- Similarity searches
- Pharmacophore
- Receptor-based
- Protein-ligand docking