MassiveFold Data for CASP16-CAPRI: A Systematic Massive Sampling Experiment.

ABSTRACT: Massive sampling with AlphaFold2 has become a widely used approach in protein structure prediction. Here we present the MassiveFold CASP16-CAPRI dataset, a systematic, large-scale sampling of both monomeric and multimeric protein targets. By exploiting maximal parallelization, we produced up to 8040 models per target and shared them with the community for collaborative selection and scoring. This collective effort minimizes redundant computation and environmental impact, while granting resource-limited groups - especially those focused on scoring - access to high quality structures. In our analysis, we define an interface-difficulty classification based on DockQ metrics, showing that massive sampling yields the greatest gains on most of the challenging interfaces. Crucially, this classific

SUBMITTER: Raouraoua N 

PROVIDER: S-EPMC12750025 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature