De novo drug design using multiobjective evolutionary graphs.

Drug discovery and development is a complex, lengthy process, and failure of a candidate molecule can occur as a result of a combination of reasons, such as poor pharmacokinetics, lack of efficacy, or toxicity. Successful drug candidates necessarily represent a compromise between the numerous, sometimes competing objectives so that the benefits to patients outweigh potential drawbacks and risks. De novo drug design involves searching an immense space of feasible, druglike molecules to select those with the highest chances of becoming drugs using computational technology.