Beside our ongoing engagement within different computational chemistry support projects, a new client in Dortmund asked us to help out at the start of a new project. After four full days of applying the necessary in silico methods and tools, workflows and computations were set up to find initial structures within substance libraries for lead and drug development. Entering the project at the earliest possible stage, the first days were spent well in target optimization, binding site analysis as well as literature research. Working together with synthesis chemists site by site, we managed to come up with a vast number of potential structures, ready for development into a lead or hit. We are excited to continue supporting our client with our computational chemistry expertise!