Jakub Kostal

Jakob Kostal
Assistant Professor of Chemistry
SEH 4520
Science & Engineering Hall (SEH)
800 22nd St. NW
Washington, District Of Columbia 20052
United States
[email protected]
Kostal Research Group

Areas of Expertise

Computational chemistry, green chemistry, predictive toxicology

Current Research

Many commercial chemicals pose hazard to human and environmental health. Yet, current legislative programs often do not require that chemicals are tested for safety before they are put into production. In fact, the overwhelming majority of chemicals in use today have never been independently tested for safety. Lax regulations and prohibitive costs of animal testing are the main reasons why chemicals like BPA, phthalates or PBDEs are pulled off the market after prolonged public outcry, only to be replaced with equally toxic substances. Socially and economically, this is not a sustainable approach. To provide a viable alternative to animal tests, we develop computer models to study the mechanisms by which toxicants interact with biological targets, such as enzymes or nucleic acids. Our methods rely on the know-how acquired in computer-aided drug discovery over the past two decades. In conjunction with toxicological data we then build fast, inexpensive and accurate algorithms that predict toxicity outcomes and constitute frameworks for rational design of safer chemicals. 


PhD., Yale University, 2012

B.A. Middlebury College  2006


Kostal, J.; Voutchkova-Kostal, A.M. CADRE-SS an in silico tool for predicting skin sensitization potential based on modeling of molecular interactions.  Chem. Res. Toxicol, 2016, 29, 58-64

Kostal, J.; Voutchkova-Kostal, A.M.; Zimmerman, J.B.; Anastas, P. Identifying and Designing Chemicals with Minimal Acute Aquatic Toxicity. Proc.Natl.Acad. Sci. USA Early edition 2015, 112, 6289-6294

Classes Taught

Chem 1112: General Chemistry II

Chem 2122: Intro Quantitative Analysis

Chem 6257: Physical Organic Chemistry