Drug Lead Optimization.

Drug Lead Optimization. When a promising lead candidate has been found in a drug discovery program, the next step (a very long and expensive step!) is to optimize the structure and properties of the potential drug. This usually involves a series of modifications to the primary structure (scaffold) and secondary structure (moieties) of the compound. This process can be enhanced using software tools that explore related compounds (bioisosteres) to the lead candidate. OpenEye’s WABE is one such tool. Lead optimization tools such as WABE offer a rational approach to drug design that can reduce the time and expense of searching for related compounds.