Williams replaces Conformetrix’s founder scientists, Andrew Almond, who becomes chief technology officer.
Before joining Conformetrix, Williams spent over a decade in the city as a healthcare analyst, with Robertson Stephens and Lehman Brothers.
He was involved in several IPOs and M&A transactions, as well as advised on life sciences investments.
He will jointly handle the new role with CEO of Modern Biosciences, a virtual drug development company.
Conformetrix chairman Clive Dix said, "We welcome Sam as CEO of Conformetrix, where his expertise will be invaluable as the company enters this important next phase of its development.
Williams said: "Conformetrix’s technology has huge potential in the optimisation of how the pharmaceutical and biotechnology industry generates new pharmaceutical products, and I’m really pleased to be taking on this more active role within the company.
Conformetrix said it uses its NMR-based technology to determine the accurate bioactive structures of molecules, an approach which has significant potential in the optimisation of drug discovery and design, as well as the generation of novel drugs.