TB Kimber, Y Chen, A Volkamer - International journal of molecular …, 2021 - mdpi.com
Drug discovery is a cost and time-intensive process that is often assisted by computational methods, such as virtual screening, to speed up and guide the design of new compounds …
Accurate prediction of binding affinities from protein–ligand atomic coordinates remains a major challenge in early stages of drug discovery. Using modular message passing graph …
AT Ton, F Gentile, M Hsing, F Ban… - Molecular …, 2020 - Wiley Online Library
Abstract The recently emerged 2019 Novel Coronavirus (SARS‐CoV‐2) and associated COVID‐19 disease cause serious or even fatal respiratory tract infection and yet no …
L Zheng, J Meng, K Jiang, H Lan, Z Wang… - Briefings in …, 2022 - academic.oup.com
Scoring functions are important components in molecular docking for structure-based drug discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …
D Jones, H Kim, X Zhang, A Zemla… - Journal of chemical …, 2021 - ACS Publications
Predicting accurate protein–ligand binding affinities is an important task in drug discovery but remains a challenge even with computationally expensive biophysics-based energy …
A novel coronavirus, called 2019-nCoV, was recently found in Wuhan, Hubei Province of China, and now is spreading across China and other parts of the world. Although there are …
A typical drug discovery project involves identifying active compounds with significant binding potential for selected disease-specific targets. Experimental high-throughput …
MR Masters, AH Mahmoud, Y Wei… - Journal of Chemical …, 2023 - ACS Publications
Protein–ligand docking is an essential tool in structure-based drug design with applications ranging from virtual high-throughput screening to pose prediction for lead optimization. Most …
Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements …