Evolution inspector: Interactive visual analysis for evolutionary molecular design

摘要

De novo design is a computational-chemistry method, where a computer program utilizes an optimization method, in our case an evolutionary algorithm, to design compounds with desired chemical properties. The optimization is performed with respect to a quantity called fitness, defined by the chemists. We present a tool that connects interactive visual analysis and evolutionary algorithm-based molecular design. We employ linked views to communicate different aspects of the data: the statistical distribution of molecule fitness, connections between individual molecules during the evolution and 3D molecular structure. The application is already used by chemists to explore and analyze the results of their evolution experiments and has proved to be highly useful.