DOUGUET , Dominique

In this document, I describe my contribution into 2 complementary aspects of structural bioinformatic : the modelling of the 3D structure of proteins and the modelling of their modulators. The identification and the structural analysis of protein binding sites (by proteins or small molecules) allow the modulation of their biological function by...

e-LEA3D web server integrates three complementary tools to perform computer-aided drug design based on molecular fragments. In drug discovery projects, there is a considerable interest in identifying novel and diverse molecular scaffolds to enhance chances of success. The de novo drug design tool is used to invent new ligands to optimize a...

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sensaas is a tool developed for aligning and comparing molecular shapes and sub-shapes. Alignment is obtained by registration of 3D point-based representations of the van der Waals surface. The method uses local properties of the shape to identify the correspondence relationships between two point clouds containing up to several thousand...

Open-source 3D data processing libraries originally developed for computer vision and pattern recognition are used to align and compare molecular shapes and sub-shapes. Here, a shape is represented by a set of points distributed on the van der Waals surface of molecules. Each point is colored by its closest atom, which itself belongs to a user...

La similarité entre molécules est un sujet très étudié dans le domaine de la pharmacologie et de la modélisation moléculaire. Jusqu'à présent, bien que présentant de nombreux avantages, les représentations 3D des surfaces moléculaires ont été assez peu employées pour trouver des similarités entre molécules. Dans cette étude, nous montrons qu'il...

SENSAAS is a shape-based alignment software which allows to superimpose molecules. It is based on the publication SenSaaS: Shape-based Alignment by Registration of Colored Point-based Surfaces ( https://doi.org/10.1002/minf.202000081).

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3D point clouds or 3D meshes are data structures used in many fields well known by large audience (robotics, 3D reconstruction, games, autonomous navigation...) to model surfaces or volumes. Such 3D representations can also be relevant in chemistry to describe molecules although they were not the most used so far. SENSAAS (SENsitive Surface As...

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SUMMARY: HELIQUEST calculates the physicochemical properties and amino acid composition of an alpha -helix and screens databank to identify protein segments possessing similar features. This server is also dedicated to mutating helices manually or automatically by genetic algorithm to design analogues of defined features. AVAILABILITY:...

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Mechanotransduction plays a key role in vascular development, physiology and disease states. Piezo1 is a mechanosensitive non-selective cationic channel present in endothelial and vascular smooth muscle cells. It is activated by shear stress associated with increases in local blood flow, as well as by cell membrane stretch upon elevation of...

Mechanosensitive K(+) channels TREK1 and TREK2 form a subclass of two P-domain K(+) channels. They are potently activated by polyunsaturated fatty acids and are involved in neuroprotection, anesthesia, and pain perception. Here, we show that acidification of the extracellular medium strongly inhibits TREK1 with an apparent pK near to 7.4...

CONTEXT: Transcription factor steroidogenic factor-1 (SF-1) plays a pivotal role in the control of adrenocortical cell steroidogenesis and proliferation. SF-1 amplification and overexpression are found in most cases of childhood adrenocortical tumors (ACTs). OBJECTIVE: Our objective was to investigate the effect of SF-1 inverse agonists of the...

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