Artificial Intelligence and Drug Discovery

The Artificial Intelligence and Drug Discovery lab provides DC CFAR investigators with priority services to help translate their basic science discoveries to clinical therapies. The small molecules obtained from structure-based or cheminformatics approaches can also be used as the chemical probes to decipher the complex biomedical mechanisms.

The laboratory offers extensive infrastructure and expertise in Artificial Intelligence and modern drug discovery as well as training on the use of available hardware and software and quality control.

Services and Instrumentation

The laboratory has developed its own custom codes for Artificial Intelligence (AI), its usage in High Throughput Screening (HTS) and structure-based scoring functions. It maintains a screening library collection of over 17.5 million commercially available compounds as well as specialized collections including drug-like libraries, targeted libraries, diversity libraries and natural product libraries.

The laboratory offers expertise and hardware and software support for other biocomputations such as the atomistic simulation techniques in Molecular Dynamics, QM/MM, Monte Carlo and Comparative Modeling. It also provides custom organic synthesis for lead optimization and small molecule chemical probes upon request.

The laboratory supports most of the major commercial Drug Design and Discovery packages including Schrodinger Suite (Schrodinger, LLC), SYBYL (Tripos, LP) and Molecular Operating Environment (MOE, Chemical Computing Group Inc.). It has free license support from two major cheminformatics developers (OpenEye Scientific Software Inc. and ChemAxon Ltd.) and has full access to their respective application modules and portfolio of toolkits.

It also has multiple Dell Precision M6500N Mobile TAA workstations (Intel i7-840QM Quad Core), an Intel Xeon X5667 processor-based, 2-socket rack server Dell PowerEdge R410, a specialized visualization system for molecular graphics and a group of high-volume data storage systems.


The Artificial Intelligence and Drug Discovery Laboratory is directed by Dr. X. Simon Wang, an Associate Professor at the Howard University College of Pharmacy.

Dr. Wang is available to consult with CFAR members on the design of computational workflow performed by the core and on the development of grant protocols that may involve the resources of the laboratory.