The Future of Drug Development with Quantum Computing.

Novel medication development is a time-consuming and expensive multistage procedure. Recent technology developments have lowered timeframes, complexity, and cost dramatically. Current research projects are driven by AI and machine learning computational models. This chapter will introduce quantum computing (QC) to drug development issues and provide an in-depth discussion of how quantum computing may be used to solve various drug discovery problems. We will first discuss the fundamentals of QC, a review of known Hamiltonians, how to apply Hamiltonians to drug discovery challenges, and what the noisy intermediate-scale quantum (NISQ) era methods and their limitations are.We will further discuss how these NISQ era techniques can aid with specific drug discovery challenges, including protein folding, molecular docking, AI-/ML-based optimization, and novel modalities for small molecules and RNA secondary structures. Consequently, we will discuss the latest QC landscape's opportunities and challenges.

Bonde B ，Patil P ，Choubey B 《-》

Quantum computing for near-term applications in generative chemistry and drug discovery.

In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main early practical applications for quantum computing solutions is predicted to be in quantum chemistry simulations. Here, we review the near-term applications of quantum computing and their advantages for generative chemistry and highlight the challenges that can be addressed with noisy intermediate-scale quantum (NISQ) devices. We also discuss the possible integration of generative systems running on quantum computers into established generative AI platforms.

Pyrkov A ，Aliper A ，Bezrukov D ，Lin YC ，Polykovskiy D ，Kamya P ，Ren F ，Zhavoronkov A ... -  《-》

Variational Quantum-Neural Hybrid Eigensolver.

Zhang SX ，Wan ZQ ，Lee CK ，Hsieh CY ，Zhang S ，Yao H ... -  《-》

Wave Function Adapted Hamiltonians for Quantum Computing.

Ratini L ，Capecci C ，Benfenati F ，Guidoni L ... -  《-》

[Chemical simulations of quantum systems using quantum computers - review of algorithms and their experimental verification].

Wojciechowski K ，Kurowski K ，Mazurek C 《-》