Future mobility strongly depends on liquid energy carriers, which need to be produced sustainably from whole plants. This therefore deals with the identification of novel fuel components with promising properties for engine application. However, in contrast to frequently followed approaches, we aim at the preservation of the molecular structures present in the biorenewables during biofuel production. Thus, the design of novel fuels as well as new synthesis routes from platform chemicals to fuels need to be explored. To this end, (i) molecular structures of fuels exhibiting promising properties are predicted by means of Computer-Aided Molecular Design (CAMD) while (ii) alternative production pathways are identified, classified and assessed by Reaction Network Flux Analysis (RNFA). This contribution therefore not only introduces both of these methodologies, but also presents how these fields can be linked in integrated product and process design for the identification of promising biofuel molecules of the future. (C) 2010 Elsevier Ltd. All rights reserved.