Publications associées à MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of Drug Bank, ChEMBL, Pub Chem, GDB-11, and GDB-13

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

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

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

Extrapolating the Fragment-Based Approach to Inorganic Drug Discovery

Paul Joseph Dyson, Lucinda Kate Batchelor

The fragment-based approach is a well-established strategy for organic drug discovery. Recent studies have shown that this approach also has considerable potential in medicinal inorganic chemistry, and yet the approach has not been formally described. Here ...

ELSEVIER2019

A novel cell-based sensor detecting the activity of individual basic proprotein convertases

Daniel Constam, Karin Irmgard Löw, Stefan Kunz

The basic proprotein convertases (PCs) furin, PC1/3, PC2, PC5/6, PACE4, PC4, and PC7 are promising drug targets for human diseases. However, developing selective inhibitors remains challenging due to overlapping substrate recognition motifs and limited str ...

WILEY2019

Design and validation of bioorthogonal probes for cellular disease models

Pier Luca D'Alessandro

Well-validated chemical probes enable testing of biological hypotheses, investigation of target tractability and translatability to the clinical phase. Consequently, these important tool compounds play a key role in the drug discovery process. Moreover, th ...

EPFL2019

Mechanistic Studies on the Stereoselectivity of the Serotonin 5-HT1A Receptor

Horst Vogel, Shuguang Yuan

G-protein-coupled receptors (GPCRs) are involved in a wide range of physiological processes, and they have attracted considerable attention as important targets for developing new medicines. A central and largely unresolved question in drug discovery, whic ...

Wiley-Blackwell2016

Construction of a low temperature STM and studies of large molecular systems

Daniel Pablo Rosenblatt

Several aspects in the field of molecular self assembly are addressed in this thesis. Thanks to the scanning tunnelling microscope (STM), structural, electronic and magnetic properties on surfaces can be studied down to the size of a single atom. In this t ...

EPFL2016

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Riccardo Petraglia

The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...

EPFL2016

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Matthew David Witman

In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type ...

2016

Synthesis of molecular complexes for small molecule activation

Julie Renée Michelle Andrez

The redox chemistry of f-elements is drawing the attention of inorganic chemists due to their unusual reaction pathways. Notably low-valent f-element complexes have been shown to be able to activate small molecules such as CO2 and N2 in mild conditions. Co ...

EPFL2016

Phage Selection of Bicyclic Peptides and High-Throughput Screening of Chemical Compounds for the Identification of Novel Inhibitors of the Notch Pathway

Charlotte Marie Urech-Varenne

Notch signaling is a highly conserved developmental pathway that plays important roles in the regulation of cellular processes including cell fate decisions and stem cell maintenance. A tight regulation of the Notch cascade ensures proper tissue homeostasi ...

EPFL2015

Cyclic Hypervalent Iodine Reagents and Pd-Catalysis : Asymmetric Synthesis of α-Alkynyl and α-Azido Carbonyl Compounds

Maria Victoria Vita

Developing new strategies and methods to explore new dimensions of the chemical space represents an important goal for organic chemists. One particular synthetic approach that emerged in the last decades is Umpolung: the normal polarity of chemical functio ...

EPFL2015

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Jean-Louis Reymond

Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules are possible in total and what is their structure? This question is of pressing interest in: medicinal. chemistry to help solve the problems of drug potency ...

American Chemical Society2012

Widget-Based Approach for Remote Control Labs

Denis Gillet, Christophe Salzmann, Evgeny Bogdanov

The paper presents a novel approach to conduct laboratory experiments in relation with the Control class taught at EPFL. The existing laboratory interface built as a Java applet, which allows students to access experimentation devices locally or remotely, ...

2012

Memory Power Optimization of Java-Based Embedded Systems Exploiting Garbage Collection Information

David Atienza Alonso

Nowadays, Java is used in all types of embedded devices. For these memory-constrained systems, the automatic dynamicmemorymanager (Garbage Collector or GC) has been always a key factor in terms of the Java Virtual Machine (JVM) performance. Moreover, in cu ...

Elsevier2012

Ultrasensititve system for the real time detection of H2O2 based on strong coupling in a bio-plasmonic system

Christian Santschi, Olivier Martin, Shourya Dutta Gupta

We theoretically investigate the dependence of the different parameters of an optical biosensor for the detection of Hydrogen peroxide (H2O2) based on absorption enhancement of Cytochrome c molecules near gold nanoparticles. H2O2 is a major reactive oxygen ...

Spie-Int Soc Optical Engineering, Po Box 10, Bellingham, Wa 98227-0010 Usa2012

Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch

Jean-Louis Reymond

Organic small molecules are of particular interest for medicinal chemistry since they comprise many biologically active compounds which are potential drugs. To understand this vast chemical space, we are enumerating all possible organic molecules to create ...

2011

Small Molecule Based Approaches to Inhibit Macrophage Migration Inhibitory Factor (MIF) Activities and Elucidate its Role in Health and Disease

Hajer Ouertatani-Sakouhi

Macrophage migration inhibitory factor (MIF) is a major mediator in innate immunity and inflammation and a potential therapeutic target in multiple inflammatory, infectious and autoimmune diseases including cancer. Current therapeutic strategies for target ...

EPFL2010

Identification and characterization of novel classes of macrophage migration inhibitory factor (MIF) inhibitors with distinct mechanisms of action

Bruno Claude Daniel Fauvet, Hilal Lashuel, Hajer Ouertatani-Sakouhi, Farah El Turk, Min Kyu Cho, Magdalena Zweckstetter

Macrophage migration inhibitory factor (MIF), a proinflammatory cytokine, is considered an attractive therapeutic target in multiple inflammatory and autoimmune disorders. In addition to its known biologic activities, MIF can also function as a tautomerase ...

American Society for Biochemistry and Molecular Biology2010

Reﬂexes: Abstractions for Integrating Highly Responsive Tasks into Java Applications

Rachid Guerraoui, Jesper Honig Spring

Achieving submillisecond response times in a managed language environment such as Java or C# requires overcoming signiﬁcant challenges. In this article, we propose Reﬂexes, a programming model and runtime system infrastructure that lets developers seamless ...

2010

Release kinetics of volatiles from smectite clay minerals

Pascal Clausen

The focus of this thesis was on the mechanisms of release of volatile molecules from smectite clay minerals. The weight loss was monitored by thermogravimetry, differential calorimetry, and mass spectrometry under isothermal conditions and under ramp tempe ...

EPFL2009