Publications related to Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors

Related publications (12)

Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Iurii Timrov, Martin Uhrin, Luca Binci, Austin Jacob Zadoks

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

Investigating synthetic lethality and PARP inhibitor resistance in pancreatic cancer through enantiomer differential activity

Andrea Cavalli

The RAD51-BRCA2 interaction is central to DNA repair through homologous recombination. Emerging evidence indicates RAD51 overexpression and its correlation with chemoresistance in various cancers, suggesting RAD51-BRCA2 inhibition as a compelling avenue fo ...

SPRINGERNATURE2025

Identification of glutathione transferase (GST P1) inhibitors via a high-throughput screening assay and implications as alternative treatment options for breast cancers

Paul Joseph Dyson, Gerardo Turcatti, Marc Chambon, Jonathan Patrice Vesin

Glutathione S-transferase P1-1 (GST P1) is an important drug target as it is implicated in drug resistance. GST P1-1 inhibitors are typically non-productive analogues of glutathione which covers broad chemical space; hence it is likely that several clinica ...

Public Library of Science (PLoS)2025

Human blood cell transcriptomics unveils dynamic systemic immune modulation along colorectal cancer progression

Stephan Morgenthaler

Background Colorectal cancer (CRC) is the second leading cause of cancer-related deaths worldwide. CRC deaths can be reduced with prevention and early diagnosis. Circulating tumor DNA-based liquid biopsies, are emerging tools for cancer detection. However, ...

2024

Unravelling the components of diffuse scattering using deep learning

Lucas Sebastian Powell-Rudden

Many technologically important material properties are underpinned by disorder and short-range structural correlations; therefore, elucidating structure-property relationships in functional materials requires understanding both the average and the local st ...

Int Union Crystallography2024

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

Jérôme Waser, Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas, Alexandre Alain Schöpfer

Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven approaches, in contrast to screening procedures based on intuition, have the poten ...

Amer Chemical Soc2024

Impact of phylogeny on inference from protein sequences: from models to natural data

Nicola Dietler

Proteins are macromolecules considered as the building blocks of cells because they are at the heart of almost every cellular task, ranging from chemical to mechanical processes. For instance, proteins play a role as enzymes for digestion, transporters of ...

EPFL2024

Track: Machine Learning in Protein Science De Novo Design of Viral Epitope Mimetics with Non-Regular Structural Features

Bruno Emanuel Ferreira De Sousa Correia, Karla Montserrat Castro Gilabert, Anastassia Andreevna Vorobieva

WILEY2023

Production of carbon nanomaterials and syngas from biogas reforming and decomposition on one-pot mesoporous nickel alumina catalysts

Muhammad Awais Naeem

Biogas, a renewable energy source, is primarily composed of CH4 and CO2. It is a promising alternative to fossil fuels and can be used directly for electricity production as well as heat generation via combustion. Concerns about climate change and a greate ...

2023

Global and gene-specific translational regulation in Escherichia coli across different conditions

Hsin-Jung Li

How well mRNA transcript levels represent protein abundances has been a controversial issue. Particularly across different environments, correlations between mRNA and protein exhibit remarkable variability from gene to gene. Translational regulation is lik ...

2022

DNA hypomethylation leads to cGAS-induced autoinflammation in the epidermis

Andrea Ablasser

DNA methylation is a fundamental epigenetic modification, important across biological processes. The maintenance methyltransferase DNMT1 is essential for lineage differentiation during development, but its functions in tissue homeostasis are incompletely u ...

WILEY2021

Structure of Organic/Inorganic Interface in Assembled Materials Comprising Molecular Components. Crystal Structure of the Sensitizer Bis[(4,4'-carboxy-2,2'-bipyridine)(thiocyanato)]ruthenium(II)

Michael Graetzel, Shaik Mohammed Zakeeruddin

1998