Collaborative Drug Discovery (CDD), provider of CDD Vault web-based drug discovery informatics platform, announced they won a competitive, peer-reviewed Phase 2 SBIR grant from Nih ncats, titled: “Intelligent Chemical Structure Browser for Drug Discovery and Optimization”. This is a continuation of the Phase 1 project announced in 2019.
CDD has developed a novel intelligent data browser that will enable medicinal chemists developing new drug compounds to more efficiently browse and organize experimental data in an intuitive way that – for the first time – matches how they mentally map the relationships among the closely similar molecules that comprise a chemical lead series.
We estimate that our innovative approach will scale to thousands, and ultimately millions, of compounds in just a few minutes (on the same hardware), enabling us to create a delightful user experience that will present intuitive, automated chemical hyperlinking while hiding the internal complexity. The technology will also enable new types of sophisticated, automated structure–activity relationship (SAR) analyses of lead series data, such as generalized forms of Free-Wilson analysis and automated suggestions of which missing experimental data would best strengthen the understanding of the SAR. In Phase 1, we developed a lattice representation and associated algorithms and demonstrated that they scalably support all the operations needed to realize the vision of the software. In Phase 2, we will build the complete application, develop further analysis methods, and test it with external partners.
Meer zien