Introducing our latest series, “A Gaze into Chemical Space,” where we explore the expansive realms of combinatorial compound collections. Our aim in this exercise is to uncover similar compounds of potential and approved drugs using various methods. Typically, several synthesis steps are required to get to a compound with favorable physicochemical and pharmacological properties. Therefore, most drug candidates are the results of excessive SAR investigation involving a lot of fine-tuned chemistry to assemble the molecular moieties in a desired way.
Our partners’ Chemical Spaces contain synthetically accessible compounds that can be made in one to two steps. Thus, it’s intriguing to discover similar compounds readily available for synthesis or even purchase. Keep in mind that similarity lies in the eye of the beholder: Each drug discovery project follows individual aims, be it investigation of the chemical space around a lead structure, the discovery of compounds containing a molecular motif of interest (e.g., FBDD), or even the discovery of pharmacophore cousins to perform a scaffold hop.
In the first post we investigate four compounds: CD73-IN-5 (a CD73 inhibitor), Filorexant (OX1/2R antagonist), BAL-0028 (NLRP3 inhibitor), and TMP195 (HDAC inhibitor). Click on the molecule name to see the results.
All displayed molecules are the best-ranking results retrieved with infiniSee in its three respective modes. The associated similarity score is provided for each entry in the box.