The functional and biological properties of a small molecule are encoded within its structure so synthetic strategies that access diverse structures are paramount to the invention of novel functional molecules such as biological probes, materials or pharmaceuticals. The Cernak Lab studies the interface of chemical synthesis and computer science to understand the relationship of structure, properties and reactions. We aim to use algorithms, robotics and big data to invent new chemical reactions, synthetic routes to natural products, and small molecule probes to answer questions in basic biology. Researchers in the group learn high-throughput chemical and biochemical experimentation, basic coding, and modern synthetic techniques. By studying the relationship of chemical synthesis to functional properties, we pursue the opportunity to positively impact human health.
Automation for the people: Training a new generation of chemists in data-driven synthesis
ROAR and other UK initiatives aim to democratize access to high-throughput equipment and industrial know-how
Nathan J. Gesmundo, Bérengère Sauvagnat, Patrick Curran, Matthew P. Richards, Christine L. Andrews, Peter J. Dandliker, Tim Cernak*. “Nanoscale Synthesis and Affinity Ranking”, Nature, 2018, 557, 228-232.
Tim Cernak*, et al. “Microscale High-Throughput Experimentation as an Enabling Technology in Drug Discovery: Application in the Discovery of (Piperidinyl)pyridinyl-1H-benzimidazole Diacylglycerol Acyltransferase 1 Inhibitors”, The Journal of Medicinal Chemistry, 2017, 60(9), 3594-3605. Featured Article.
Alexander Buitrago Santanilla, Erik L. Regalado, Tony Pereira, Kevin Bateman, Louis-Charles Campeau, Simon Berritt, Yong Liu, Michael Shevlin, Zhi-Cai Shi, Jonathan Schneeweis, Christopher J. Welch, Roy Helmy, Petr Vachal, Ian Davies, Tim Cernak* and Spencer Dreher*. “Nanomolar-Scale High-Throughput Chemistry for the Synthesis of Complex Molecules”, Science, 2015, 347(6217), 49-53.
Heike Schönherr and Tim Cernak*. “Profound Methyl Effects in Drug Discovery and a Call for New C-H Methylation Reactions”, Angewandte Chemie International Edition in English, 2013, 52(47), 12256-12267.