HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations

ArXi:2303.15604v2 Announce Type: replace-cross Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large collection of potential drug-like candidates have relied on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug to its protein target.