Despite the prominence of organocatalytic reactions, catalyst development has so far mostly been conducted guided by intuition of skilled organic chemists. Given that organocatalytic reactions are governed by different competing interactions, the influence of a change in molecular structure is often non-trivial, even for highly experienced experts. Thus, intuition-guided catalyst development is regarded as suboptimally efficient and furthermore highly subjective to the experience of the chemists carrying out the study . Considering the demand of organocatalysts, their accelerated and reliable development is highly desirable . In the spirit of accelerated discovery, the development of organocatalysts has been augmented with computational catalyst design . Multiple programs for automated catalyst simulation have been developed in the last decade. Notable examples include the development of ACE (Asymmetric Catalyst Evaluation) , AARON (Automated Reaction Optimiser for New Catalysts) or CatVS (Catalyst Virtual Screening) .