DOGS: Reaction-Driven de novo Design of Bioactive Compounds
Figure 3
Flowchart of the molecule design algorithm.
(A) The stop criterion controlling the maximum number of reaction steps is excluded from the flowchart for simplification. (B) Detailed description of flowchart element B (grey circle). It comprises the key steps taken to extend intermediate product Z and yield the top-scored intermediate product Ž ( = Z grown by an additional fragment) by applying in silico reactions.