Spresso

Ultra-Fast pre-screening Based on Compound Decomposition

Spresso is a pre-screening tool that rapidly narrows down promising candidates from large-scale compound libraries. The key insight is that fragments (substructures) are shared among different compounds — by running docking calculations at the fragment level and reusing results, the calculation for each individual compound can be omitted. For example, we have found that approximately 29 million ZINC compounds can be represented by approximately 263,000 unique fragment types, enabling a dramatic reduction in computational cost.