1. Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks
- Author
-
Koehler Leman, Julia, Lyskov, Sergey, Lewis, Steven M, Adolf-Bryfogle, Jared, Alford, Rebecca F, Barlow, Kyle, Ben-Aharon, Ziv, Farrell, Daniel, Fell, Jason, Hansen, William A, Harmalkar, Ameya, Jeliazkov, Jeliazko, Kuenze, Georg, Krys, Justyna D, Ljubetič, Ajasja, Loshbaugh, Amanda L, Maguire, Jack, Moretti, Rocco, Mulligan, Vikram Khipple, Nance, Morgan L, Nguyen, Phuong T, Ó Conchúir, Shane, Roy Burman, Shourya S, Samanta, Rituparna, Smith, Shannon T, Teets, Frank, Tiemann, Johanna KS, Watkins, Andrew, Woods, Hope, Yachnin, Brahm J, Bahl, Christopher D, Bailey-Kellogg, Chris, Baker, David, Das, Rhiju, DiMaio, Frank, Khare, Sagar D, Kortemme, Tanja, Labonte, Jason W, Lindorff-Larsen, Kresten, Meiler, Jens, Schief, William, Schueler-Furman, Ora, Siegel, Justin B, Stein, Amelie, Yarov-Yarovoy, Vladimir, Kuhlman, Brian, Leaver-Fay, Andrew, Gront, Dominik, Gray, Jeffrey J, and Bonneau, Richard
- Subjects
Information and Computing Sciences ,Software Engineering ,Bioengineering ,Networking and Information Technology R&D (NITRD) ,Benchmarking ,Binding Sites ,Humans ,Ligands ,Macromolecular Substances ,Molecular Docking Simulation ,Protein Binding ,Proteins ,Reproducibility of Results ,Software - Abstract
Each year vast international resources are wasted on irreproducible research. The scientific community has been slow to adopt standard software engineering practices, despite the increases in high-dimensional data, complexities of workflows, and computational environments. Here we show how scientific software applications can be created in a reproducible manner when simple design goals for reproducibility are met. We describe the implementation of a test server framework and 40 scientific benchmarks, covering numerous applications in Rosetta bio-macromolecular modeling. High performance computing cluster integration allows these benchmarks to run continuously and automatically. Detailed protocol captures are useful for developers and users of Rosetta and other macromolecular modeling tools. The framework and design concepts presented here are valuable for developers and users of any type of scientific software and for the scientific community to create reproducible methods. Specific examples highlight the utility of this framework, and the comprehensive documentation illustrates the ease of adding new tests in a matter of hours.
- Published
- 2021