Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening.
Clara Blanes-MiraPilar Fernández-AguadoJorge De Andrés-LópezAsia Fernández-CarvajalAntonio Ferrer-MontielGregorio Fernández-BallesterPublished in: Molecules (Basel, Switzerland) (2022)
The rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design. Molecular docking is a method widely used in high-throughput virtual screening campaigns to filter potential ligands targeted to proteins. A great variety of docking programs are currently available, which differ in the algorithms and approaches used to predict the binding mode and the affinity of the ligand. All programs heavily rely on scoring functions to accurately predict ligand binding affinity, and despite differences in performance, none of these docking programs is preferable to the others. To overcome this problem, consensus scoring methods improve the outcome of virtual screening by averaging the rank or score of individual molecules obtained from different docking programs. The successful application of consensus docking in high-throughput virtual screening highlights the need to optimize the predictive power of molecular docking methods.
Keyphrases
- molecular dynamics simulations
- molecular docking
- high throughput
- molecular dynamics
- protein protein
- public health
- single cell
- clinical practice
- small molecule
- machine learning
- drug delivery
- cross sectional
- emergency department
- mass spectrometry
- quantum dots
- solid phase extraction
- drug induced
- transcription factor
- climate change
- adverse drug
- binding protein
- tandem mass spectrometry
- molecularly imprinted