Center for Molecular Innovation and Drug Discovery

Design. Create. Innovate.


ChemCore offers computational, medicinal and synthetic chemistry services to support drug discovery research at Northwestern and externally. ChemCore’s dedicated staff of medicinal and computational chemists design and synthesize novel small molecules that are suitable for therapeutic development for collaborative projects with physicians and faculty scientists.

Cheminformatics and Molecular Modeling

• High Throughput Virtual Screening (HTVS) of diverse libraries for different therapeutic targets
• Structure Focus Pharmacophore Design, 3D-4D and higher order QSAR Model Building
• Scaffold Hopping and de novo design
• Construction of protein homology models and 3-D analysis
• High level Quantum Mechanical Computations of Small/Drug Molecules
• Method development
• Linux-based multi-node cluster, which is powered by four NVIDIA Tesla K40 GPU accelerator*

*Funding for the GPU Research Cluster was made possible by an Office for Research Equipment Grant.

Medicinal and Synthetic Chemistry

• Hit-to-lead chemistry
• Design and synthesis of novel analogs with improved potency, ADME and IP properties
• Synthesis of small numbers of hypothesis-driven compounds
• Synthesis of reference compounds
• Preparation of fluorescently-tagged molecules