This facility consists of HTS Informatics and Cheminformatics.

HTS Informatics supports HTS activities performed at the Chemical Libraries & Screening facility by providing database and tools for compound registration & inventory, HTS plate formatting & tracking, HTS data processing as well as related data and information centralization. Data mining and reporting is facilitated with a user-friendly database interface.

Cheminformatics supports SAR follow-up of hits, hit-to-lead optimization and in silico screening through docking and other cheminformatics and molecular modeling approaches.

Cheminformatics and Molecular Modeling Service:

• Design target-based library of small molecules for small scale screening. Based on the available information on the target of interest, potential hits can be identified using a combination of virtual screening tools such as docking, pharmacophore modeling and cheminformatics.
• Assist with the cheminformatics and modeling sections of computer-aided drug discovery grants or compound library screening grants.
• Support drug discovery project with SAR analysis and SAR development using cheminformatics approaches.
• Assist combinatorial library design and library enumeration.
• Structure-based design application through docking, analysis of protein structures, analysis of protein-ligand interactions and protein structure modeling.
• Provides a commercially available compound database of over 8 million molecules with a web interface to search for interesting molecules.
• Help identify potential commercial sources of the compounds of your interest.
• Use computer-aided design approaches to aid in design of novel drug molecule candidates.
• Assist with the manuscript preparation in the area of screening data analysis and in the interpretation of protein-ligand interaction.