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Future De Novo Drug Design

The computer‐assisted generation of new chemical entities (NCEs) has matured into solid technology supporting early drug discovery. Both ligand‐ and receptor‐based methods are increasingly used for designing small lead‐ and druglike molecules with anticipated multi‐target activities. Advanced “polypharmacology” prediction tools are essential pillars of these endeavors. In addition, it has been realized that iterative design‐synthesis‐test cycles facilitate the rapid identification of NCEs with the desired activity profile. Lab‐on‐a‐chip platforms integrating synthesis, analytics and bioactivity determination and controlled by adaptive, chemistry‐driven de novo design software will play an important role for future drug discovery.