Virtual screening methodologies are used to identify a limited number of promising compounds from the huge number of possibilities present in chemical libraries. This reduces cost and time associated with the identification of good drug targets.
For example, the Zinc Database (USCF) contains over 35 million compounds. Finding a small group of target molecules that the researcher should approach is extremely important. Identifying the right molecule requires a good understanding of its 3D structure, atomic properties, and interactions with proteins and other parts of the cell.
Cancer treatment is an exceptionally challenging area of drug discovery. Targeting cancerous cells while minimizing the toxic effects of the treatment is highly difficult. With targeted cancer therapies, treatment can be personalized and toxicity reduced. With this, a patient has the best chance of successful treatment.
Researchers have recently identified a small molecule called Curaxin as having superior anti-cancer properties and reduced toxicity compared to many other “traditional” treatment methods like chemotherapy. This small molecule works by activating p53 and inhibiting nuclear factor kB.
To test the T-Bioinfo platform’s ability to identify molecules similar in activity to Curaxin, Pine Biotech uses several improved molecular screening methods to guide drug discovery.
The library of small molecules includes TRYPOS key based approach to better characterize the physiochemical properties of the molecules, linear representation to allow for faster screening and a clustering process to dramatically increase efficiency and provide sufficient levels of accuracy.
This can be shown with the visual above: as Pine Biotech (QAlign) identified eighteen molecules with the same active ingredient as Curaxin, while MolSoft, an industry standard only identified seven molecules.