The HDAC inhibitors Identified by virtual screening in comparison with active probes in PCA coordinates.


The Laboratory of Cheminfomatics and Drug Design is affiliated with the Howard University (HU) College of Pharmacy (COP), located at Washington, District of Columbia. We are also the Molecular Modeling and Drug Discovery Core for District of Columbia Developmental Center for AIDS Research (DC D-CFAR).

We are using computation grounded in the laws of physics and machine learning theories to study chemical biology and rational drug design. Currently we are interested in:

 Development of cheminformatics and computer-aided drug design (CADD)methodologies for modern drug discovery

 Application of virtual screening and rational design to develop small molecule probes and therapeutics to treat human infectious diseases, cancer, and neurodegenerative diseases

 Explore the complex target binding profiles of drug molecules in the context of whole target genome

We are grateful to the National Institutes of Health (NIH) and Alzheimer's Drug Discovery Foundation for financial support.

Laboratory of Cheminfomatics and Drug Design

2300 4th St. NW, Room 310

Washington, DC 20059

Phone: (202) 806-6547

Fax: (202) 806-7805


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