Scalable and Reproducible Virtual Screening through an API-Integrated Workflow

Keyphrases

• Virtual Screening 100%
• Application Programming Interface 100%
• Integrated Workflow 100%
• Texas 50%
• Small Molecules 50%
• Drug Discovery 50%
• Advanced Computing 50%
• Computer Centres 50%
• Web Portal 50%
• Batch Jobs 50%
• University of Texas 25%
• Binding Site 25%
• Commercially Available 25%
• Cyberinfrastructure 25%
• Small Fragments 25%
• Computationally Efficient 25%
• Core Node 25%
• Computational Resources 25%
• Drug pipeline 25%
• Docking Score 25%
• Molecular Docking 25%
• Docking Task 25%
• Parallelizing 25%
• Hit Compound 25%
• Efficient Parallelisation 25%
• Molecule Libraries 25%
• Task Specification 25%
• Academic Users 25%
• Python Scripting 25%
• Interface Framework 25%
• Parallel Tasks 25%
• Virtual Drug Screening 25%
• Mpi4py 25%
• Internal Benchmarking 25%
• Research Computing 25%
• Ligand Libraries 25%
• System Research 25%
• AutoDock Vina 25%
• Containerized 25%

Computer Science

• Virtual Screening 100%
• Application Programming Interface 100%
• High Performance Computing 50%
• Web Portal 50%
• Cyberinfrastructure 25%
• Computational Resource 25%
• Parallelization 25%
• Research System 25%
• Discovery Process 25%
• Supercomputer 25%
• Python 25%

Chemistry

• Virtual Screening 100%
• Drug Discovery 60%
• Binding Site 20%
• Molecular Docking 20%