IChem: a toolkit for rational drug design

• Accelerating and rationalizing hit to lead
• Enables in silico target fishing and early safety profiles
• Fast and cost-efficient 

TECHNOLOGY　

• 1D fingerprinting of protein-ligand 3D structures
• Binding mode fingerprints
• Cavity fingerprints
• Cavity detection and druggability estimates
• In silico target screening
• Target family-based compound screening

APPLICATION

• Hit identification by virtual screening
• In silico target prioritization (Phenotypic screen follow-up)
• Early preclinical safety profile (most likely targets)
• Detection and screening of protein-protein interfaces

INNOVATION ADVANTAGES　

• ultrafast
• relies on experimental data to post-process complex virtual screening matrices
• enables both compound and/or target libraries in silico screening

DEVELOPMENT STATUS

• Validated on difficult targets (e.g. GPCRs, RTKs; PPIs) either in-house or in collaboration with biotech/pharma partners
• Tool for automated identification of protein-protein interaction modulators under development