C. Lemmen

FlexNovo is a molecular design program for structure-based de novo searching in large fragment spaces following a sequential growth strategy. Synthetic access can be ensured by several placement geometry, drug-likeness and diversity filter criteria that are directly integrated in the build-up process. FlexNovo can be used for fragment expansion, e.g., starting from an Xray structure that has been produced in a fragment screen. Or it can be used entirely in a de novo fashion where the algorithm places fragments arbitrarily in the pocket and then grows the compound from the most promising ones. We demonstrate the performance of FlexNovo on a few relevant medicinal chemistry projects.