Docking and Scoring Function Benchmarks

• BigBind and BayesBind: BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening
  

  

• CASF: CASF offers benchmark packages for the assessment of scoring functions, with versions CASF-2016, CASF-2013, and CASF-2007 available for download upon registration.

  

• D-COID: Dataset of Congruent Inhibitors and Decoys

  

• DEKOIS: Provides DEKOIS 2.0, a library of benchmark data sets for objective in silico screening.

  

• Disco: A default benchmark containing 95 targets selected from the DUD-E Targets list for docking datasets generation.

• Lit-PCBA: A dataset for virtual screening and machine learning with 15 target sets, 7761 actives, and 382674 unique inactives selected from high-confidence PubChem Bioassay data.

  

• MF-PCBA: A repository containing code for downloading, filtering, and assembling the MF-PCBA datasets for machine learning in drug discovery.
  

  

• MUDB-DecoyMaker2.0: A Python GUI application to generate maximal unbiased benchmarking sets data sets for virtual drug screening.
  

  

• TocoDDB: Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions

  

• TocoDecoy: A new approach to design unbiased datasets for training and benchmarking machine-learning scoring functions.
  

  

• Uni-Dock-Benchmarks: