Use Lacuna Cryptic Pocket Discovery

Features

• Generates conformational ensembles with normal-mode analysis, OpenMM molecular dynamics, or Boltz-2 diffusion sampling.
• Detects pockets in the input structure and every generated conformer, then clusters corresponding sites across the ensemble.
• Ranks pockets using fitted or analytic strategies and reports volume dynamics, druggability, persistence, crypticity, and lining residues.
• Optionally exports Boltz pocket constraints, AutoDock Vina boxes, and pocket pseudoatom structures for downstream docking and visualization.
• Accepts PDB and mmCIF structures while retaining the submitted coordinate format for Lacuna.

Statistics

Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.