CAESA (Computer Assisted Estimation of Synthetic Accessibility) automatically ranks sets of molecules according to their ease of synthesis and displays the synthesis route.
The program uses the technology of expert systems to mimic methods used by an experienced synthetic chemist to estimate the ease of synthesis of a particular compound. Potential starting materials are selected from databases of available compounds and the structural features that make a compound difficult to synthesize are identified. The combination of these two types of information provides a realistic estimate of the likely ease of synthesis.
Potential starting materials can be rapidly searched within the databases of available compounds (such as the Fine Chemicals Directory or in-house databases). Potential synthetic routes are established between all compounds in these databases and the target structures. The length and quality of each route are assessed and the best are selected. The user is provided with structures of the potential starting materials along with information concerning the quality of the synthetic routes from the individual starting materials.
CAESA uses two sources of information that can be customized to provide estimations specific to your own needs:
Supported operating systems: