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

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

When interfacing Java with other systems such as databases, programmers must often program in special interface languages like SQL. Code written in these languages often needs to be embedded in strings where they cannot be error-checked at compile-time, or ...

Resource management is essential to build reliable middleware and to host potentially untrusted software components. Resource accounting allows to study and optimize program performance and to charge users for the resource consumption of their deployed com ...

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

Chattez avec Graph Search

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

Extrapolating the Fragment-Based Approach to Inorganic Drug Discovery

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

Design and validation of bioorthogonal probes for cellular disease models

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

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

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

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

Synthesis of molecular complexes for small molecule activation

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

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

Queryll: Java Database Queries through Bytecode Rewriting

Java Bytecode Transformations for Efficient, Portable CPU Accounting