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TECHNOLOGY & SOFTWARE

Methods built for problems standard tools cannot solve.

LUCAI’s scientific team has developed a connected toolkit whose components address different stages and failure modes across molecular discovery workflows.

GROUP 01

TARGET & DRUGGABILITY

Target-Pathogen↗

Prioritises drug targets across a pathogen proteome.

TuberQ↗

Assesses structural druggability and pocket features for Mycobacterium tuberculosis proteins.

GROUP 02

INTERACTION & SOLVENT MAPPING

WATCLUST↗

Identifies and characterises water sites on a protein surface and transfers that information into docking.

Cosolvent pharmacophore↗

Derives interaction patterns from cosolvent simulations for conformational search and affinity scoring.

GROUP 03

VIRTUAL SCREENING

LigQ↗

Prepares and prioritises screening-ready compound sets.

Reverse virtual screening↗

Runs virtual screening in reverse, from a compound to potential targets at proteome scale.

GROUP 04

DOCKING CORRECTION

AutoDock Bias↗

Uses prior molecular interaction knowledge to guide docking toward interactions known to matter.