De novo drug design : An overview
Sanmati Kumar Jain, Avantika Agrawal · Indian Journal of Pharmaceutical Sciences · 2004
De novo drug design is an iterative process in which the three-dimensional structure of the receptor is used to design newer molecules. It involves structure determination of the lead target complexes and the design of lead modifications using molecular modeling tools. It can also be used to design new chemical classes of compounds that present similar substituents to the target using a template or scaffold, which is chemically distinct from previously characterized leads.