Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

Staying fit: A computational approach that generates an intuitive visual fitness landscape (see picture; blue: possible hits, red: nonproductive hits) of chemical space that serves as a roadmap for chemical optimization of drug candidates is presented. Potential compound liabilities can be avoided, multiple properties can be considered at a time, and the information contained in both active and inactive compounds is optimally exploited.