Discovery of new antimicrobial thiophene derivatives with activity against drug-resistant Gram negative-bacteria

I Molina-Panadero, M Morales-Tenorio… - Frontiers in …, 2024 - frontiersin.org
Our aim is to identify new small molecules with antimicrobial potential, especially against
colistin-resistant (Col-R) Acinetobacter baumannii and Escherichia coli. After initial hits …

Designing Small Molecule PI3Kγ Inhibitors: A Review of Structure-Based Methods and Computational Approaches

X Yin, J Wang, M Ge, X Feng… - Journal of Medicinal …, 2024 - ACS Publications
The PI3K/AKT/mTOR pathway plays critical roles in a wide array of biological processes.
Phosphatidylinositol 3-kinase gamma (PI3Kγ), a class IB PI3K family member, represents a …

[HTML][HTML] Reinventing Therapeutic Proteins: Mining a treasure of new therapies

SK Niazi, Z Mariam - Biologics, 2023 - mdpi.com
Reinventing approved therapeutic proteins for a new dose, a new formulation, a new route
of administration, an improved safety profile, a new indication, or a new conjugate with a …

[HTML][HTML] Targeting ion channels with ultra-large library screening for hit discovery

K Melancon, P Pliushcheuskaya, J Meiler… - Frontiers in Molecular …, 2024 - frontiersin.org
Ion channels play a crucial role in a variety of physiological and pathological processes,
making them attractive targets for drug development in diseases such as diabetes, epilepsy …

[HTML][HTML] Novel inhibitors targeting the PGK1 metabolic enzyme in glycolysis exhibit effective antitumor activity against kidney renal clear cell carcinoma in vitro and in …

Y He, Y Luo, L Huang, D Zhang, H Hou, Y Liang… - European Journal of …, 2024 - Elsevier
Our previous research has revealed phosphoglycerate kinase 1 (PGK1) enhances
tumorigenesis and sorafenib resistance of kidney renal clear cell carcinoma (KIRC) by …

Application of artificial intelligence and machine learning in drug discovery and development

M Parvathaneni, AK Awol, M Kumari, K Lan… - Journal of Drug …, 2023 - jddtonline.info
Drug discovery has traditionally been a time consuming and expensive endeavor.
Additionally, drugs weren't as effectively designed as those that are being predicted and …

Rapid traversal of ultralarge chemical space using machine learning guided docking screens

A Luttens, IC de Vaca, L Sparring, U Norinder… - 2023 - chemrxiv.org
The accelerating growth of make-on-demand chemical libraries provides novel opportunities
to identify starting points for drug discovery with virtual screening. However, the recently …

The impact of Library Size and Scale of Testing on Virtual Screening

F Liu, O Mailhot, IS Glenn, SF Vigneron, V Bassim… - bioRxiv, 2024 - biorxiv.org
Virtual libraries for ligand discovery have recently increased 10,000-fold, and this is thought
to have improved hit rates and potencies from library docking. This idea has not, however …

[HTML][HTML] VSFlow: an open-source ligand-based virtual screening tool

S Jung, H Vatheuer, P Czodrowski - Journal of Cheminformatics, 2023 - Springer
Ligand-based virtual screening is a widespread method in modern drug design. It allows for
a rapid screening of large compound databases in order to identify similar structures. Here …

[HTML][HTML] Advances in AI for Protein Structure Prediction: Implications for Cancer Drug Discovery and Development

X Qiu, H Li, G Ver Steeg, A Godzik - Biomolecules, 2024 - mdpi.com
Recent advancements in AI-driven technologies, particularly in protein structure prediction,
are significantly reshaping the landscape of drug discovery and development. This review …