An Example Of In Silico Profiling part 3

The Heatmap allows rapid sorting of the columns in their order of activity against each receptor. The most potent structures against reverse transcriptase and dopamine receptor D4 can be correlated with the respective pX values of 9.0 and 9.0 (Figures 5A and 5B, respectively). Clicking on the specific compound, the user can retrieve more detailed information, such as druglikeness, all of the bioactivity data for that compound, physical data, spectra, applications of the compound, commercial availability and synthesis options.

Figure 5A

Figure 5a | Industry Insights Article

Figure 5B

Figure 5b | Industry Insights Article
Figure 5. (A) The most potent similar compound against reverse transcriptase. (B) The most potent similar compound against dopamine receptor D4.

In this case, in silico profiling would alert scientists to potential off-target concerns with the hit compound and enable strategic planning as the candidate progresses through development. They would know in advance what effects to test for and could even use the information to modify the candidate to avoid potential off-target effects.


An array of useful techniques for speeding up the drug discovery and development decision-making process lie where chemistry, biology and informatics converge. The most recent of these techniques is in silico global compound profiling. Armed with profiles that elucidate potential compound activities, mechanism of action, toxicities or ADME effects, researchers can plan, manage and conduct predictive discovery programs. Reaxys Medicinal Chemistry provides an extensive chemical and bioactivity database along with an intuitive interface for exploring this area.

Exporting Data For Further Study

Reaxys Medicinal Chemistry provides scientists with multiple options to use and integrate the content into existing tools and in-house systems. Data can easily be exported for use in a number of popular modeling packages such as MOE (CCG), Small-Molecule Drug Discovery Suite (Schrodinger), Biovia (Dassault) and Chemaxon or integrated into in-house software with the Reaxys Medicinal Chemistry Flat File. The extensive Reaxys Medicinal Chemistry database can be used to conduct pharmacophoric similarity searches, chemical space analysis, structural analog searching, virtual screening and quantitative structure–activity or structure–property relationship (QSAR/QSPR) models.