The time and place for nature in drug discovery

RJ Young, SL Flitsch, M Grigalunas, PD Leeson… - Jacs Au, 2022 - ACS Publications
The case for a renewed focus on Nature in drug discovery is reviewed; not in terms of
natural product screening, but how and why biomimetic molecules, especially those …

Recent developments in fragment-based drug discovery

M Congreve, G Chessari, D Tisi… - Journal of medicinal …, 2008 - ACS Publications
The field of fragment-based drug discovery (FBDDa) has developed significantly over the
past 10 years and is now recognized as a tangible alternative to more traditional methods of …

Natural-product-derived fragments for fragment-based ligand discovery

B Over, S Wetzel, C Grütter, Y Nakai, S Renner… - Nature …, 2013 - nature.com
Fragment-based ligand and drug discovery predominantly employs sp 2-rich compounds
covering well-explored regions of chemical space. Despite the ease with which such …

Prediction of potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2 using comprehensive drug repurposing and molecular docking approach

MSA Parvez, MA Karim, M Hasan, J Jaman… - International journal of …, 2020 - Elsevier
The pandemic prevalence of COVID-19 has become a very serious global health issue.
Scientists all over the world have been seriously attempting in the discovery of a drug to …

Molecular docking and ligand specificity in fragment-based inhibitor discovery

Y Chen, BK Shoichet - Nature chemical biology, 2009 - nature.com
Fragment screens have successfully identified new scaffolds in drug discovery, often with
relatively high hit rates (5%) using small screening libraries (1,000–10,000 compounds) …

Fragment based drug design: from experimental to computational approaches

A Kumar, A Voet, KYJ Zhang - Current medicinal chemistry, 2012 - ingentaconnect.com
Fragment based drug design has emerged as an effective alternative to high throughput
screening for the identification of lead compounds in drug discovery in the past fifteen years …

Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning

AH Mahmoud, MR Masters, Y Yang… - Communications Chemistry, 2020 - nature.com
Accurate and efficient prediction of protein-ligand interactions has been a long-lasting
dream of practitioners in drug discovery. The insufficient treatment of hydration is widely …

Computational fragment-based drug design: current trends, strategies, and applications

Y Bian, XQ Xie - The AAPS journal, 2018 - Springer
Fragment-based drug design (FBDD) has become an effective methodology for drug
development for decades. Successful applications of this strategy brought both opportunities …

Recent progress in fragment-based lead discovery

MN Schulz, RE Hubbard - Current opinion in pharmacology, 2009 - Elsevier
Fragment-based methods have emerged as a new strategy for drug discovery. The main
advantages are that useful starting points for lead identification for most targets can be …

Experiences in fragment-based lead discovery

RE Hubbard, JB Murray - Methods in enzymology, 2011 - Elsevier
This chapter summarizes the experience at Vernalis over the past decade in developing and
applying fragment-based discovery methods across a range of different targets. The …