MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics.
Alexander C. BruecknerBenjamin ShieldsPalani KirubakaranAlexander SuponyaManoranjan PandaShana L. PosyStephen R. JohnsonSirish Kaushik LakkarajuPublished in: J. Comput. Aided Mol. Des. (2024)
Keyphrases
- virtual screening
- high throughput
- genome wide
- drug discovery
- mass spectrometry
- microarray
- similarity searching
- systems biology
- biological data
- living cells
- automated image analysis
- molecular dynamics
- mass spectrometry data
- genomic data
- protein protein interactions
- protein protein
- data acquisition
- drug design
- molecular dynamics simulations
- scoring function
- binding sites
- interaction networks
- real time
- scientific data