Publications related to Chemical database

Structure, Oxygen Content and Electric Properties of Titanium Nitride Electrodes in TiNx/La:HfO2/TiNx Stacks Grown by PEALD on SiO2/Si

This work reports experimental results of the quantitative determination of oxygen and band gap measurement in the TiNx electrodes in planar TiNx top/La:HfO2/TiNx bottom MIM stacks obtained by plasma enhanced atomic layer deposition on SiO2. Methodological ...

2022

Methods for the generation of large combinatorial macrocycle libraries

Sevan Mleh Habeshian

Macrocycles are an attractive class of molecules due to their good binding properties and yet rather small size that allows, in many cases, crossing membranes to reach intracellular targets. In comparison to classical small molecule drugs, macrocycles are ...

EPFL2021

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

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

Two-dimensional nanochannel membranes for molecular and ionic separations

Guangwei He, Shaoyu Wang, Yifan Li, Zheyu Jiang

Two-dimensional (2D) nanosheets have emerged as promising functional materials owing to their atomic thickness and unique physical/chemical properties. By using 2D nanosheets as building blocks, diverse kinds of two-dimensional nanochannel membranes (2DNCM ...

Royal Society of Chemistry2020

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Ursula Röthlisberger, Anatole von Lilienfeld, Nicholas John Browning

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...

2017

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, Kyriakos Stylianou, Samantha Lynn Anderson, 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

Comparing molecules and solids across structural and alchemical space

Michele Ceriotti, Sandip De

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...

Royal Society of Chemistry2016

An automated microreactor for semi-continuous biosensor measurements

Philippe Renaud, Harald Van Lintel, Nina Buffi, Jan Roelof van der Meer

Living bacteria or yeast cells are frequently used as bioreporters for the detection of specific chemical analytes or conditions of sample toxicity. In particular, bacteria or yeast equipped with synthetic gene circuitry that allows the production of a rel ...

Royal Society of Chemistry2016

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

Ambient in situ analysis and imaging of both hydrophilic and hydrophobic thin layer chromatography plates by electrostatic spray ionization mass spectrometry

Hubert Girault, Liang Qiao, Xiaoqin Zhong

Electrostatic spray ionization (ESTASI) mass spectrometry imaging (MSI), recently developed to profile spatial distribution of chemical and biochemical molecules on an insulating surface under ambient conditions, has been applied to identify and quantify c ...

RSC Publishing2015

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

Jean-Louis Reymond

The MQN-mapplet is a Java application giving access to the structure of small molecules in large databases via color-coded maps of their chemical space. These maps are projections from a 42-dimensional property space defined by 42 integer value descriptors ...

Amer Chemical Soc2013

Design and construction of a portable whole-cell living bacterial biosensor for the detection of arsenic in water

Nina Buffi

Contamination of drinking water with arsenic is a recurring problem in both industrialized and developing countries. Supplies for large populations can have concentrations much higher than the permissible levels, set by the World Health Organization (WHO) ...

EPFL2013

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

Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

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

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

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

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

Polyelectrolyte complex formation at defined interfaces and structure formation in solution studied by analytical ultracentrifugation

Laurent Bourdillon

The interactions and structural formation of polyelectrolytes in solution and environmental stimuli-responsive water-soluble polymers are subjects of intense academic research, development, and application. An increasing number of novel materials are being ...

EPFL2006

Atom centered potentials for the description and the design of chemical compounds within density functional theory

Anatole von Lilienfeld

Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...

EPFL2005