Identifying potential selective fluorescent probes for cancer-associated protein carbonic anhydrase IX using a computational approach

- Ten novel fluorescent probes against carbonic anhydrase IX are suggested.
- Virtual screening of 20,860 fluorescent compounds was performed.
- A novel PCA-based hit selection method was used.
- Hit selection yielded 92% predictive power for 32 known inhibitors and 478 decoys.
- Novel fluorescent ATTO680 conjugates were built under synthetic feasibility rules.