Manoiloxide is a labdane type diterpenoid that can be synthesized from commercially available sclareol. Derivatives of this substance contain the scaffold of forskolin 1 and potentially bind to the active site of adenylate cyclase (PDB 1ab8) showing cytotoxic and cytostatic activity. We report in the current communication the use of Autodock vina and Molegro Virtual Docker software packages for the prediction of the approximate values of binding affinity to the active site of this protein of a series of manoyloxide derivatives. The prediction of the probable adsorption, transportation and toxicity of the synthesized as well as virtually modelled substances was computed on two online resources - SwissADME and ADMET labs. The main aim of the research was to identify with computational methods what are the rationales for the substances available in the laboratory to be addressed within biological activity studies and to perform a lead optimization in order to obtain a library of substances feasible for synthetize.Scheme 1. Manoiloxide derivatives The results of docking studies showed promising binding affinities for compounds 1-5, which also showed acceptable pharmacological parameters (Table 1). Compounds 2 and 3 have been obtained by synthesis and their biological activity studies are in progress.