HDBind: encoding of molecular structure with hyperdimensional binary representations.

ABSTRACT: Traditional methods for identifying "hit" molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained att

SUBMITTER: Jones D 

PROVIDER: S-EPMC11584749 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature