Advancing in-silico design for better and safer chemicals

Organizer: Jakub Kostal, Assistant Professor, George Washington University, Washington, DC, USA

Existing examples of identification of new, safer alternatives to chemicals of concern are typically not the result of systematic, rational design, but an extensive testing of functional alternatives. Such an approach is inherently slow and costly, which limits its applicability. Concurrently, over the past decades the pharmaceutical industry has started to rely increasingly on computer-aided drug design, and collaborative efforts by academia and industry have resulted in powerful computational tools to facilitate that process. This convergence poses an opportunity to develop design tools customized to minimizing biological activity of safer chemicals, which will allow industry to take advantage of computer-aided design of commercial chemicals. This session shall convene researchers in organic chemistry, computational chemistry, biochemistry and toxicology in an effort to (i) systematize the design of inherently safer and biodegradable chemicals and (ii) discuss progress in developing the computational tools required.