mooreneural/lacuna
Finds cryptic binding pockets in proteins and nucleic acids that are invisible in a single static structure. Generates a conformational ensemble, detects pockets in every conformer, clusters them into transient sites, and ranks them. Seconds on a CPU, no GPU required. Emits docking-ready Boltz constraints and AutoDock Vina boxes.
GitHub repository with 110 stars and 17 forks.
Language: Python
Topics: bioinformatics, chemoinformatics, conformational-ensemble, cryptic-pockets, dna, drug-discovery, nucleic-acids, rna