[HTML][HTML] Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

I Salahshoori, M Golriz, MAL Nobre, S Mahdavi… - Journal of Molecular …, 2024 - Elsevier
Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …

Innovative, combinatorial and high-throughput approaches to degrader synthesis

R Stevens, JDF Thompson, JCL Fournier… - Chemical Society …, 2024 - pubs.rsc.org
Targeted protein degraders such as PROTACs and molecular glues are a rapidly emerging
therapeutic modality within industry and academia. Degraders possess unique mechanisms …

Application of machine learning models for property prediction to targeted protein degraders

G Peteani, MTD Huynh, G Gerebtzoff… - Nature …, 2024 - nature.com
Abstract Machine learning (ML) systems can model quantitative structure-property
relationships (QSPR) using existing experimental data and make property predictions for …

Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design

Y Qiu, RP Wiewiora, JA Izaguirre, H Xu, W Sherman… - JACS Au, 2024 - ACS Publications
Targeted protein degradation (TPD) is emerging as a promising therapeutic approach for
cancer and other diseases, with an increasing number of programs demonstrating its …

Efficient synthesis and molecular docking analysis of quinazoline and azole hybrid derivatives as promising agents for anti-cancer and anti-tuberculosis activities

G Kumar, P Kumar, A Soni, V Sharma… - Journal of Molecular …, 2024 - Elsevier
Molecular docking is a computational method based on bioinformatics that simulates the
interaction dynamics of molecules such as ligands and receptors, predicting their binding …

Next steps for targeted protein degradation

MW Krone, CM Crews - Cell Chemical Biology, 2024 - cell.com
Targeted protein degradation (TPD) has greatly advanced as a therapeutic strategy in the
past two decades, and we are on the cusp of rationally designed protein degraders reaching …

Development of PROTACs using computational approaches

J Ge, CY Hsieh, M Fang, H Sun, T Hou - Trends in Pharmacological …, 2024 - cell.com
Proteolysis-targeting chimeras (PROTACs) are drugs designed to degrade target proteins
via the ubiquitin-proteasome system. With the application of computational biology/chemistry …

[HTML][HTML] Degraders in epigenetic therapy: PROTACs and beyond

XJ Dai, SK Ji, MJ Fu, GZ Liu, HM Liu, SP Wang… - Theranostics, 2024 - ncbi.nlm.nih.gov
Epigenetics refers to the reversible process through which changes in gene expression
occur without changing the nucleotide sequence of DNA. The process is currently gaining …

Targeting the Undruggables----the Power of Protein Degraders

C Zhang, Y Liu, G Li, Z Yang, C Han, X Sun, C Sheng… - Science Bulletin, 2024 - Elsevier
Undruggable targets typically refer to a class of therapeutic targets that are difficult to target
through conventional methods or have not yet been targeted, but are of great clinical …

[HTML][HTML] Corrigendum to “Modeling PROTAC degradation activity with machine learning”[Artif. Intell. Life Sci. 6 (2024) 100104]

S Ribes, E Nittinger, C Tyrchan, R Mercado - Artificial Intelligence in the Life …, 2024 - Elsevier
PROTACs are a promising therapeutic modality that harnesses the cell's built-in degradation
machinery to degrade specific proteins. Despite their potential, developing new PROTACs is …