Concept

Virtual screening

Publications associées (32)

Photochemical oxidation of phenols and anilines mediated by phenoxyl radicals in aqueous solution

Urs von Gunten, Silvio Canonica, Stephanie Christa Remke

Reactive intermediates formed upon irradiation of chromophoric dissolved organic matter (CDOM) contribute to the degradation of various organic contaminants in surface waters. Besides well-studied "short-lived" photo oxidants, such as triplet state CDOM (3 ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Identification of a Heteroleptic Pd6L6L′6 Coordination Cage by Screening of a Virtual Combinatorial Library

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Suzanne Maria Jansze, Rujin Li, Sylvain Alexandre Marie Sudan

The design of structurally defined heteroleptic coordination cages is a challenging task, and only few examples are known to date. Here we describe a selection approach that allowed the identification of a novel hexanuclear Pd cage containing two types of ...

2021

NICEdrug.ch, a workflow for rational drug design and systems-level analysis of drug metabolism

Vassily Hatzimanikatis, Jasmin Maria Hafner, Homa Mohammadi Peyhani, Noushin Hadadi, Anush Chiappino-Pepe

The discovery of a drug requires over a decade of intensive research and financial investments – and still has a high risk of failure. To reduce this burden, we developed the NICEdrug.ch resource, which incorporates 250,000 bioactive molecules, and studied ...

2021

Image- and Fluorescence-Based Test Shows Oxidant-Dependent Damages in Red Blood Cells and Enables Screening of Potential Protective Molecules

Gerardo Turcatti, Benjamin Rappaz, David Crettaz, Michel Prudent, Manon Sandra Bardyn

An increase of oxygen saturation within blood bags and metabolic dysregulation occur during storage of red blood cells (RBCs). It leads to the gradual exhaustion of RBC antioxidant protective system and, consequently, to a deleterious state of oxidative s ...

2021

Intestinal stem cells differentiation and its application in cancer therapy

Maxim Norkin

Colorectal cancer (CRC) is one of the deadliest cancers worldwide. Despite extensive research in the field, new therapies targeting CRC are in urgent need. CRC is a highly heterogeneous disease with high levels of intra- and inter-patient heterogeneity. Ca ...

EPFL2021

Mechanical principles of engineering fibrous tissues with programmable shape

Erik Mailand

The form and structure of biological tissues define their function. The emergence of tissue morphology during development is one of the wonders of nature. Cells mechanically probe and manipulate their surroundings while constructing structures from the ext ...

EPFL2021

On the exploration of novel methodological approaches for immunogen design: case studies in influenza and hepatitis C

Andreas Scheck

Proteins are fundamental components in biological systems and crucial for a variety of biological functions. Over the last decades, significant progress in structural biology has facilitated the study of proteins and their interactions with molecular partn ...

EPFL2021

DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening

Guillaume André Jean Fraux

Benchmarking is a crucial step in evaluating virtual screening methods for drug discovery. One major issue that arises among benchmarking data sets is a lack of a standardized format for representing the protein and ligand structures used to benchmark the ...

2020

Macrocycle synthesis strategy based on step-wise “adding and reacting” three components enables screening of large combinatorial libraries

Christian Heinis, Gerardo Turcatti, Julien Bortoli Chapalay, Alessandro Angelini, Alessandro Zorzi, Jonathan Patrice Vesin, Ganesh Kumar Mothukuri, Sangram Shivdas Kale, Carl Leonard Stenbratt

Macrocycles provide an attractive modality for drug development, but generating ligands for new targets is hampered by the limited availability of large macrocycle libraries. We have established a solution-phase macrocycle synthesis strategy in which three ...

2020

Advancing computational and data-driven methods for the design and discovery of nanoporous materials

Seyedmohamad Moosavi

Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...

EPFL2020

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