Fragment‐based drug discovery—the importance of high‐quality molecule libraries

M Bon, A Bilsland, J Bower, K McAulay - Molecular Oncology, 2022 - Wiley Online Library
Fragment‐based drug discovery (FBDD) is now established as a complementary approach
to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like …

Protein X-ray crystallography and drug discovery

L Maveyraud, L Mourey - Molecules, 2020 - mdpi.com
With the advent of structural biology in the drug discovery process, medicinal chemists
gained the opportunity to use detailed structural information in order to progress screening …

Advancements in antimicrobial nanoscale materials and self-assembling systems

JA Doolan, GT Williams, KLF Hilton… - Chemical Society …, 2022 - pubs.rsc.org
Antimicrobial resistance is directly responsible for more deaths per year than either
HIV/AIDS or malaria and is predicted to incur a cumulative societal financial burden of at …

The emergence of the C–H functionalization strategy in medicinal chemistry and drug discovery

R Jana, HM Begam, E Dinda - Chemical Communications, 2021 - pubs.rsc.org
Owing to the market competitiveness and urgent societal need, an optimum speed of drug
discovery is an important criterion for successful implementation. Despite the rapid ascent of …

Drlinker: Deep reinforcement learning for optimization in fragment linking design

Y Tan, L Dai, W Huang, Y Guo, S Zheng… - Journal of Chemical …, 2022 - ACS Publications
Fragment-based drug discovery is a widely used strategy for drug design in both academic
and pharmaceutical industries. Although fragments can be linked to generate candidate …

Virtual screening algorithms in drug discovery: A review focused on machine and deep learning methods

TA Oliveira, MP Silva, EHB Maia, AM Silva… - Drugs and Drug …, 2023 - mdpi.com
Drug discovery and repositioning are important processes for the pharmaceutical industry.
These processes demand a high investment in resources and are time-consuming. Several …

Zero-shot 3d drug design by sketching and generating

S Long, Y Zhou, X Dai, H Zhou - Advances in Neural …, 2022 - proceedings.neurips.cc
Drug design is a crucial step in the drug discovery cycle. Recently, various deep learning-
based methods design drugs by generating novel molecules from scratch, avoiding …

NMR as a “gold standard” method in drug design and discovery

AH Emwas, K Szczepski, BG Poulson, K Chandra… - Molecules, 2020 - mdpi.com
Studying disease models at the molecular level is vital for drug development in order to
improve treatment and prevent a wide range of human pathologies. Microbial infections are …

E3 ligases meet their match: fragment-based approaches to discover new E3 ligands and to unravel E3 biology

IN Michaelides, GW Collie - Journal of medicinal chemistry, 2023 - ACS Publications
Ubiquitination is a key post-translational modification of proteins, affecting the regulation of
multiple cellular processes. Cells are equipped with over 600 ubiquitin orchestrators, called …

Design of tracers in fluorescence polarization assay for extensive application in small molecule drug discovery

L Hua, D Wang, K Wang, Y Wang, J Gu… - Journal of Medicinal …, 2023 - ACS Publications
Development of fluorescence polarization (FP) assays, especially in a competitive manner,
is a potent and mature tool for measuring the binding affinities of small molecules. This …