To Be Addressed in Ligand Design Software

There are a number of ways in which de novo design methods may be 

Synthetic accessibility. With only a few exceptions, synthetic feasibility is not typically considered in de novo methods. Many methods have simple rules to eliminate peroxides, acetals, and other unstable or reactive functionalities. Such conventions are obviously useful, but only a tiny percentage of the really poor choices for drug candidates are eliminated. There are three ways in which synthetic feasibility may be designed into a computa- 

Novelty. It is desirable to steer the methods away from known ligands of the same system or closely related systems (or perhaps known molecules in general). Rapid access to databases such as those from Chemical Abstracts and Beilstein might allow this. Novelty is essential for patentability even more important, the more novel and different the strategies that are applied to a problem, the greater the likelihood of success. 

Finally, it is also useful to keep the topic of de novo design in perspective. To quote one of the most successful medicinal chemists of our time, Ralph 

---