Concept

Chemical space

Publications associées (16)

Alchemical analysis of FDA approved drugs

Philippe Schwaller, Daniel Probst, Jean-Louis Reymond, Markus Orsi

Chemical space maps help visualize similarities within molecular sets. However, there are many different molecular similarity measures resulting in a confusing number of possible comparisons. To overcome this limitation, we exploit the fact that tools desi ...

2023

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

An ecotoxicological view on neurotoxicity assessment

Wolfgang Schulz

The numbers of potential neurotoxicants in the environment are raising and pose a great risk for humans and the environment. Currently neurotoxicity assessment is mostly performed to predict and prevent harm to human populations. Despite all the efforts in ...

SPRINGEROPEN2018

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

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

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 ...

Royal Soc Chemistry2016

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

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

A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR

Stewart Cole, Benoit Lechartier

A structure-guided fragment-based approach was used to target the lipophilic allosteric binding site of Mycobacterium tuberculosis EthR. This elongated channel has many hydrophobic residues lining the binding site, with few opportunities for hydrogen bondi ...

Portland Press Ltd2014

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

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

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

A Brain-Permeable Small Molecule Reduces Neuronal Cholesterol by Inhibiting Activity of Sirtuin 2 Deacetylase

Sirtuin 2 (SIRT2) deacetylase-dependent inhibition mediates neuroprotective reduction of cholesterol biosynthesis in an in vitro Huntington's disease model. This study sought to identify the first brain permeable SIRT2 inhibitor and to characterize its cho ...

American Chemical Society2011

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