Meeting the ever-changing demands of synthetic chemistry
The in-silico tools and resources for a Design-Make-Test paradigm in small molecule chemistry have significantly advanced in the last half decade. We are nearing a point in time where a chemist can design, plan a synthesis and analyze test results for small molecules all within the same platform so that data flow from workflow management to result analysis is seamless. Additionally, we have a large number of SAR and QSAR tools at our disposal for these purposes each with their own level of functionality and unique capabilities, albeit highly specific to small molecules. Where the gap exists, is when that same synthetic chemist lifts-and-shifts their focus from small molecules to biopolymers and expects their workflows to have the same levels of robust support. The issue being that the governing dynamics of that workflow are inherently different. Instead of optimizing for a single structure, a biopolymer synthetic chemist is focusing on anywhere from 10 - 100 individual small molecules, each requiring optimization, but with the sum of the parts always having to be considered. This presentation will address strides made at Merck Research Labs towards creating in-silico tools to address these needs.