MUHAMMAD DANISH NADEEM

Abstract

It is accepted across the board that drug discovery is among the most resource-consuming activities within the field of science, and it can take upwards of 10 years of research and billions of dollars to launch into the market a single medicinal product. Even though computational biology has given useful tools like molecular docking and molecular dynamics, such approaches are ultimately constrained by the exponential cost of computationally simulating quantum-mechanical dynamics. This imposes a constraint on large scale modelling of molecular interactions leading to a sluggish discovery pipeline and increasing the cost. Quantum computing is a ground breaking new method where superposition, entanglement, and quantum parallelism are capitalized on to simulate directly using molecular systems. This proposal is named as Quanta Cure: Leveraging Quantum Algorithms to Novel Drug Discovery, and it discusses the possibility of using the Vibrational Quantum Eigensolver (VQE) and the Quantum Approximate Optimization Algorithm (QAOA) to systematically solve molecular interaction problems in the context of pharmaceutical discovery. The goal of the project is to write a peer-reviewed journal article by executing these algorithms on cloud-based quantum simulators (Google Cirq), and comparing performance with classical tools (AutoDock, PyMOL). The results of the research will demonstrate the advantages, drawbacks and the short-term opportunities of the quantum computing in drug discovery under NISQ-era conditions.