Publications associées à Industrie pharmaceutique

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

EPFL2024

First Advanced Bilayer Scaffolds for Tailored Skin Tissue Engineering Produced via Electrospinning and Melt Electrowriting

Biranche Tandon, Nicolas Tissot

In vitro skin models are validated methods for screening cosmetics and pharmaceuticals, but still have limitations. The bilayer poly(epsilon-caprolactone) scaffold/membrane model described here overcomes some of these deficits by integrating a solution ele ...

Wiley-V C H Verlag Gmbh2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization

David Lyndon Emsley, Arthur César Pinon, Pierrick Berruyer

The physical properties of many modern multi-component materials are determined by their internal microstructure. Tools capable of characterizing complex nanoscale architectures in composite materials are, therefore, essential to design materials with targ ...

2023

Development of methods for the synthesis of large combinatorial libraries of macrocyclic compounds

Mischa Schüttel

Macrocycles have raised much interest in the pharmaceutical industry due to their ability to bind challenging targets while often still being able to cross membranes to reach intracellular proteins. However, the development of macrocyclic ligands to new di ...

EPFL2023

Generating macrocyclic inhibitors of protein-protein interactions

Gontran Sangouard

Protein-protein interactions (PPIs) play important roles in many diseases and their modulation is an attractive strategy for developing new therapeutics. However, the relatively large and often flat binding surfaces of PPIs makes the development of inhibit ...

EPFL2022

Identification of broad anti-coronavirus chemical agents for repurposing against SARS-CoV-2 and variants of concern

Gerardo Turcatti, Fabien Kuttler, Michael Bauer, Liliane Yang

Endemic human coronaviruses (hCoVs) 229E and OC43 cause respiratory disease with recurrent infections, while severe acute respiratory syndrome (SARS)-CoV-2 spreads across the world with impact on health and societies. Here, we report an image-based multicy ...

2022

Epidemicity of cholera spread and the fate of infection control measures

Andrea Rinaldo, Cristiano Trevisin, Lorenzo Mari, Joseph Chadi Benoit Lemaitre, Damiano Pasetto, Marino Gatto

The fate of ongoing infectious disease outbreaks is predicted through reproduction numbers, defining the long-term establishment of the infection, and epidemicity indices, tackling the reactivity of the infectious pool to new contagions. Prognostic metrics ...

2022

Novel irreversible covalent BTK inhibitors discovered using DNA-encoded chemistry

Sevan Mleh Habeshian, Ying Zhang

Libraries of DNA-Encoded small molecules created using combinatorial chemistry and synthetic oligonucleotides are being applied to drug discovery projects across the pharmaceutical industry. The majority of reported projects describe the discovery of rever ...

PERGAMON-ELSEVIER SCIENCE LTD2021

A computational workflow for the expansion of heterologous biosynthetic pathways to natural product derivatives

Vassily Hatzimanikatis, Jasmin Maria Hafner

Plant natural products (PNPs) and their derivatives are important but underexplored sources of pharmaceutical molecules. To access this untapped potential, the reconstitution of heterologous PNP biosynthesis pathways in engineered microbes provides a valua ...

Nature Research2021