Organocatalysis remains one of the most challenging topics in contemporary organic chemistry. While the field of organocatalysis is currently growing exponentially, the understanding of the mechanistic details involved in most of these reactions has often lagged far behind the pace of catalysts development, which retards catalyst design. However, over the last two decades, computational methods have become a cost-effective treatment of large chemical systems with reasonable accuracy to provide a rationale for the experimental outcome. In this talk, different projects on the in-silico design of catalysts will be presented. The delicate balance between steric and attractive Non-Covalent Interactions (NCIs), as the main controlling factors, in organocatalysis will be examined.