Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications.

ABSTRACT: Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. This perspective illustrates the near-future applicability of quantum computation of molecules to pharmaceutical problems. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex involving the drug Ibrutinib. Carrying out these calculations requires an error-corrected quantum architecture that we desc

SUBMITTER: Blunt NS 

PROVIDER: S-EPMC9753588 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature