Receptor.AI Tests an Innovative Technique of Chemical Data Augmentation for Discovering Anti-cancer Drugs

The BRD4 (Bromodomain-containing protein 4) protein is a transcriptional factor that plays an important role in cancer development. It has attracted a lot of attention in recent years as a promising drug target because its inhibition stops the proliferation of cancer cells.

BRD4 is a member of a family which contains several related proteins sharing the same structural motif called Bromo- and Extra-Terminal domain (BET). Although dozens of drugs that target bromodomains are proposed, the search for better inhibitors of BRD proteins in general and selective inhibitors of BRD4 in particular is still of great demand for cancer therapy.

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Receptor.AI, a startup company focused on AI-based drug discovery, has chosen BRD4 as one of the targets to test the company’s innovative technologies. The existence of a large number of known inhibitors for BRD proteins allowed it to utilize the ligand-based drug discovery route. In this approach all known ligands of the target protein, along with their activities and binding properties, are used as a training dataset for an Artificial Intelligence model. The model is then able to screen a large chemical library and detect the most promising molecules, which are called the hit compounds.

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Receptor.AI Tests an Innovative Technique of Chemical Data Augmentation for Discovering Anti-cancer Drugs

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