AI-based protein structure prediction in drug discovery: impacts and challenges

M Schauperl, RA Denny - Journal of Chemical Information and …, 2022 - ACS Publications
Proteins are the molecular machinery of the human body, and their malfunctioning is often
responsible for diseases, making them crucial targets for drug discovery. The three …

Forging the basis for developing protein–ligand interaction scoring functions

Z Liu, M Su, L Han, J Liu, Q Yang, Y Li… - Accounts of chemical …, 2017 - ACS Publications
Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Targeting hepatic glucose metabolism in the treatment of type 2 diabetes

AK Rines, K Sharabi, CDJ Tavares… - Nature reviews Drug …, 2016 - nature.com
Type 2 diabetes mellitus is characterized by the dysregulation of glucose homeostasis,
resulting in hyperglycaemia. Although current diabetes treatments have exhibited some …

Inhibitors of protein–protein interactions (PPIs): an analysis of scaffold choices and buried surface area

X Ran, JE Gestwicki - Current opinion in chemical biology, 2018 - Elsevier
Protein–protein interactions (PPI) were once considered 'undruggable', but clinical
successes, driven by advanced methods in drug discovery, have challenged that notion …

Modulators of 14-3-3 protein–protein interactions

LM Stevers, E Sijbesma, M Botta… - Journal of medicinal …, 2017 - ACS Publications
Direct interactions between proteins are essential for the regulation of their functions in
biological pathways. Targeting the complex network of protein–protein interactions (PPIs) …

Modulators of protein–protein interactions

LG Milroy, TN Grossmann, S Hennig… - Chemical …, 2014 - ACS Publications
Since Hedin's characterization of trypsin and antitrypsin in 1906,(1) arguably the first
account of a regulatory protein–protein interaction (PPI), contemporary understanding of …

Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations

M Castelli, F Marchetti, S Osuna… - Journal of the …, 2023 - ACS Publications
Protein functions are dynamically regulated by allostery, which enables conformational
communication even between faraway residues, and expresses itself in many forms, akin to …

Systematic targeting of protein–protein interactions

AE Modell, SL Blosser, PS Arora - Trends in pharmacological sciences, 2016 - cell.com
Over the past decade, protein–protein interactions (PPIs) have gone from being neglected
as 'undruggable'to being considered attractive targets for the development of therapeutics …

Fragment-based drug discovery supports drugging 'undruggable'protein–protein interactions

ZZ Wang, XX Shi, GY Huang, GF Hao… - Trends in Biochemical …, 2023 - cell.com
Protein–protein interactions (PPIs) have important roles in various cellular processes, but
are commonly described as 'undruggable'therapeutic targets due to their large, flat …

Expanding the number of 'druggable'targets: non‐enzymes and protein–protein interactions

LN Makley, JE Gestwicki - Chemical biology & drug design, 2013 - Wiley Online Library
Following sequencing and assembly of the human genome, the preferred methods for
identification of new drug targets have changed dramatically. Modern tactics such as …