TY  - JOUR
T1  - Strategies Rooted in Quantum Mechanics for Drug Discovery: Keeping Pace with Novel Hurdles in Pharmaceutical Design
A1  - Jonas Eriksson
A1  - Karin Holm
JF  - Pharmaceutical Sciences and Drug Design
JO  - Pharm Sci Drug Des
SN  - 3062-4428
Y1  - 2023
VL  - 3
IS  - 1
DO  - 10.51847/JHGY5h43T8
SP  - 245
EP  - 255
N2  - The exploration of vastly enlarged chemical spaces, consisting of practical libraries with billions of achievable synthetic compounds, presents thrilling possibilities for drug development while also testing the limits of computational tools in selecting the top prospects. This particularly impacts quantum mechanics (QM) techniques, which offer highly precise chemical insights but are confined to smaller molecular scales. Central to numerous research initiatives is the balance between retaining precision and minimizing computational expense, as seen in advanced algorithms and novel computing methodologies. Developing customized QM-derived physics-based force fields, along with integrating QM approaches with machine learning—bolstered by high-performance computing infrastructure—will greatly expand the utility of these methods in drug research. The hurdle is significant, yet extraordinary breakthroughs are certain, marking the beginning of a groundbreaking period in the discipline.
UR  - https://galaxypub.co/article/strategies-rooted-in-quantum-mechanics-for-drug-discovery-keeping-pace-with-novel-hurdles-in-pharma-qlk0szw8xfiaqld
ER  -