Medicinal Chemistry Services

An important facet of this drug discovery program is the application of medicinal chemistry techniques and structural analysis to compounds/screening data. Such analyses are available to suppliers at their specific request, and will be applied to their particular data set only, as well as open compounds from the database and literature. This analysis will not be applied to proprietary information/data from other sources in order to maintain the strict confidentiality of the program. By evaluating activity over a range of compound structures within a given data set, important structure-activity information can be obtained, leading to the design and synthesis of new, and potentially more active, agents. Services available to the supplier include:

3-Dimensional Representation of Structures

Calculation of log P values

Analysis of Structure-Activity Relationships

Upon request, TAACF medicinal chemists will work closely with the supplier in order to gather the most information regarding structure-activity relationships about their data. Additionally, TAACF medicinal chemists maintain a close working relationship with many experts in the area of TB biochemistry and drug evaluation. Based on compound structures, the TAACF medicinal chemist can recommend particular labs/assays that will help ascertain the mechanism of action or supply relevant assays for a particular compound class. In turn, these data can be useful for further structure-activity analysis should the supplier be interested. These connections with other TB researchers as well as contacts with NIAID staff will be helpful in order to gather the most information about advancing promising compounds.