hdbind accompanies the paper “HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations” (download the PDF). Abstract:

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 (i.e. combinatorial chemistry). 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. A major drawback of the approaches are that they require exceptional computing capabilities to consider for even relatively small collections of molecules.