Modeling of Chemical Transformations

Knowledge-based description and simulation of synthetically accessible chemistry space

From the perspective of a synthetic chemist, current drug discovery informatics is still challenged to assess synthetic feasibility and to virtually define the synthesizable chemical space. The development of better methods to generate feasible synthetic strategies in‐silico is another research interest of ours. We believe that computational approaches to explore synthetically accessible space in a forward fashion have potential to advance the paradigm of predictive chemoinformatics methods from a prioritization problem towards addressing forward‐looking question such as “What to make next?” more directly. Such novel prospective chemoinformatics approaches can contribute to generate new ideas and directions in drug andchemical probe discovery programs.