BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases.
Antonio-Jesús Banegas-LunaJosé Pedro Cerón-CarrascoSavíns Puertas-MartínHoracio Pérez SánchezPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- virtual screening
- software architecture
- chemical structures
- drug discovery
- databases
- similarity searching
- high throughput
- binding sites
- software systems
- software engineering
- scoring function
- similarity search
- database
- distributed systems
- software development
- relational databases
- gene expression
- drug design
- indexing techniques
- biological systems
- case study
- real world
- data sources