Methods for Profiling Drug-Like Properties

The assessment of compound properties has become an integral activity in drug discovery. It provides data for the selection of leads and the development of structure–property relationships (SPR). The data also guide property optimization by structural modification. Several aspects of the property-profiling program that should be carefully considered are discussed in this chapter. The conditions of property assays need to be relevant to the environment faced by the compound. It is important to decide which properties are of greatest importance to the organization. Data used for decision-making should be generated using assays that have been well developed. The assay conditions can greatly affect the results. It is important that scientists generating the data fully validate the method against the known properties of well-characterized compounds, and that scientists using the data know how they were generated and discuss with the data generator how particular characteristics of the compounds in their series might affect the assay.