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, its 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. Scaffold Hopper (FTrees): Fuzzy pharmacophore. [link] Analog Hunter (SpaceLight): Tanimoto similarity. [link] Motif Matcher (SpaceMACS): Maximum common substructure. [link]
Yes, you read it right. Chemical Space Docking is on the horizon! The novel approach is the next level of structure-based virtual screening where billion-or even trillion-sized Chemical Space can be screened for the most promising drug candidates. A spotl
zum Artikel gehenExperience the divine flavor of almost infinite drug-like compounds with the new Chemical Space AMBrosia. This ultra-large compound molecule collection has been created in close collaboration with Ambinter (a brand of Greenpharma). It is based on unique i
zum Artikel gehenWe are more than proud to complete the trinity of Chemical Space navigation with the release of infiniSee Version 6, codenamed Echo! With Echos debut, a new feature called Motif Matcher has been introduced, enabling the screening of incredibly vast Chemic
zum Artikel gehenThe Chemical Brothers have announced a huge show in Yorkshire for this summer – get all the details below. READ MORE: The Chemical Brothers: “Dance music has always been the sound of Glastonbury” Tom Rowlands and Ed Simons will pl
zum Artikel gehenSince its launch in 2018, Enamines REAL Space has made a significant impact in revolutionizing the landscape of compound collections. The initial version contained approximately 650 million compounds, establishing itself as one of the expansive catalogs o
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