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Dima Kozakov to Present the Druggable Kinome

On Monday, Dima Kozakov will present the “Kinase Druggability Atlas” at the 11th Protein Kinases in Drug Discovery Conference in San Diego. Dima, in collaboration with students at Boston University and scientists at Acpharis, applied our solvent mapping program Atlas to all structures of kinases in the Protein Data Bank.

Frontiers of Druggability

A key question in approaching a new target is whether it is possible to develop a small molecule drug that can bind. This is frequently referred to as the “druggability” of the target. Acpharis and Boston University today published an article in the Journal of Medicinal Chemistry that presents a computational method for analyzing the druggability of a target and expands the definition into a new class of targets that are “non-canonically druggable” by new classes of molecules such as macrocycles and folders.

Insights into Ligand Deconstruction by Computational Solvent Mapping

Today in the Proceedings of the National Academy of Sciences, Boston University in collaboration with Acpharis published critical insight into a long-standing question in the field of Fragment-based drug discovery (FBDD): when existing ligands are “deconstructed” into constituent fragments, often the fragments do not bind in the same place as they did in the larger ligand. This presents a crucial question for those attempting to apply FBDD; will the binding mode of my fragment be conserved when it is grown into a larger ligand?