Prospective Exploration of Synthetically Feasible, Medicinally Relevant Chemical Space
Stephan C. Schürer, Prashant Tyagi, Steven M. Muskal · Journal of Chemical Information and Modeling · 2005
We describe a novel approach to direct the exploration of chemical space in an effort to balance synthetic accessibility and medicinal relevancy prior to experimental work. Reaction transforms containing empirical reactivity and compatibility information are dynamically assembled into reaction sequences (vProtocols) utilizing commercially available starting material feedstock. These vProtocols are evolved and optimized by a genetic algorithm, which leverages fitness functions based on predicted properties of generated molecular products. We present the underlying concepts, methodology and initial results of this prospective approach.