Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds

This data package contains computational datasets supporting the manuscript "Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds" by Fieseler et al. Syndirella is a synthesis-directed elaboration tool for fragment-based drug discovery that generates congeneric series through digitized multi-step synthesis routes for reactant-based purchasing, in-house robotic synthesis, and direct-to-biology testing. The tool addresses limitations in traditional catalog procurement by enabling the sampling of 100s-1000s of compounds while maximizing compound diversity and interaction sampling.