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SUMMARY:In silico chemical design: on dodging scientific nihilism while ch
 asing the holy grail of a safe chemical - Prof. Jakub Kostal\, George Wash
 ington University
DTSTART:20241015T140000Z
DTEND:20241015T150000Z
UID:TALK222868@talks.cam.ac.uk
CONTACT:Alexei Lapkin
DESCRIPTION:Rational design of chemicals with tunable degradation properti
 es\, high efficacy and minimal toxicity is among the grand challenges of g
 reen chemistry. While computational modeling has gained traction in predic
 tive toxicology\, current methods lack the necessary multifaceted\, princi
 ple-driven approach and design-vectoring tools to enable systems-based che
 mical development. To that end\, our group has proposed a tiered computati
 onal framework\, which integrates modern statistical methods with quantum 
 mechanics modeling and molecular simulations to optimize chemical properti
 es and help quantify the underlying trade-offs. In this talk\, we will sho
 wcase the architecture of our approach\, and its application to the re-des
 ign and de novo design of safer pesticides. In parallel\, we will discuss 
 the development of predictive models in support of hazard and alternatives
  assessment for a host of endpoints important to the pharmaceutical and pe
 rsonal care industries.    
LOCATION:Pfizer Lecture Theatre - Yusuf Hamied Department of Chemistry
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