Robustification of RosettaAntibody and Rosetta SnugDock

In recent years, the observed antibody sequence space has grown exponentially due to advances in high-throughput sequencing of immune receptors. The rise sequences not been mirrored by a structures, as experimental structure determination techniques have remained low-throughput. Computational modeling, however, potential close sequence–structure gap. To achieve this goal, computational methods must be robust, fast, easy use, and accurate. Here we report on latest made RosettaAntibody Rosetta SnugDock—methods for prediction antibody–antigen docking. We simplified user interface, expanded automated template database, generalized kinematics docking (which enabled modeling single-domain antibodies) incorporated new loop techniques. evaluate effects our updates accuracy, developed rigorous tests under scientific benchmarking framework within Rosetta. Benchmarking revealed that more structurally similar templates could identified updated database SnugDock broadened its applicability without losing accuracy. However, there are further made, including increasing accuracy speed CDR-H3 before approaches can accurately model any antibody.