A note on two problems in connexion with graphs

Dijkstra, Edsger W.

doi:10.1007/bf01386390

Cited by 19,662 publications

(10,286 citation statements)

References 2 publications

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“…This is performed with the algorithm of Dijkstra. [10] In order to detect further potential pathways of interest, all edges of the current MCP are removed, then Dijkstra's algorithm is applied again, and so on until no new MCP can be found. An example of MCP is displayed in Figure 1.…”

Section: Methodsmentioning

confidence: 99%

The Cytochrome P450 3A4 has three Major Conformations: New Clues to Drug Recognition by this Promiscuous Enzyme

Benkaidali

André

Moroy

et al. 2017

Molecular Informatics

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Dedication: This paper is dedicated to the memory of Professor Boubekeur Maouche. Abstract:We computed the channels of the 3A4 isoform of the cytochrome P450 3A4 (CYP) on the basis of 24 crystal structures extracted from the Protein Data Bank (PDB). We identified three major conformations (denoted C, O1 and O2) using an enhanced version of the CCCPP software that we developed for the present work, while only two conformations (C and O 2 ) are considered in the literature.We established the flowchart of definition of these three conformations in function of the structural and physicochemical parameters of the ligand. The channels are characterized with qualitative and quantitative parameters, and not only with their surrounding secondary structures as it is usually done in the literature

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Section: Methodsmentioning

confidence: 99%

The Cytochrome P450 3A4 has three Major Conformations: New Clues to Drug Recognition by this Promiscuous Enzyme

Benkaidali

André

Moroy

et al. 2017

Molecular Informatics

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“…This insures that graph nodes are only connected to their closest neighbors. Given the Planning Graph, the optimal path to the goal is determined by the activation-diffusion mechanism (Burnod 1991;Hasselmo 2005), based on the Dijkstra's algorithm for finding the shortest path between two nodes in a graph (Dijkstra 1959). More specifically, during goal planning, the Planning expert first determines its location using a position value and then calculates the direction toward the goal using goal value.…”

Section: Planning Expertmentioning

confidence: 99%

Path planning versus cue responding: a bio-inspired model of switching between navigation strategies

et al. 2010

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In this article, we describe a new computational model of switching between path-planning and cue-guided navigation strategies. It is based on three main assumptions: (i) the strategies are mediated by separate memory systems that learn independently and in parallel; (ii) the learning algorithms are different in the two memory systems-the cueguided strategy uses a temporal-difference (TD) learning rule to approach a visible goal, whereas the path-planning strategy relies on a place-cell-based graph-search algorithm to learn the location of a hidden goal; (iii) a strategy selection mechanism uses TD-learning rule to choose the most successful strategy based on past experience. We propose a novel criterion for strategy selection based on the directions of goal-oriented movements suggested by the different strategies. We show that the selection criterion based on this "common currency" is capable of choosing the best among TD-learning and planning strategies and can be used to solve navigational tasks in continuous state and action spaces. The model has been successfully applied to reproduce rat behavior in two water-maze tasks in which the two strategies were Laurent Dollé, Denis Sheynikhovich-First authorship shared.

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“…This distance corresponds to the radii of the largest spherical probe that can, respectively, be placed at the node or travel along the edge, without colliding with any atom. For a particular probe radius (for example, 1.625 Å for CH 4 probe), a graph propagation algorithm-a variation of the Dijkstra shortest path algorithm 35 -is then used to identify the probe-accessible regions of the Voronoi network, v. v is a periodic subgraph representing the guest-molecule-accessible region of the void space. Voronoi networks obtained for different materials can be compared to produce a measure of shape similarity between the void space networks of materials.…”

Section: ' Introductionmentioning

confidence: 99%

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

Martin

Smit

Harańczyk

2011

J. Chem. Inf. Model.

210

214

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A note on two problems in connexion with graphs

Abstract: We consider a points (nodes), some or all pairs of which are connected by a branch; the length of each branch is given. We restrict ourselves to the case where at least one path exists between any two nodes. We now consider two problems.

Cited by 19,662 publications

References 2 publications

The Cytochrome P450 3A4 has three Major Conformations: New Clues to Drug Recognition by this Promiscuous Enzyme

The Cytochrome P450 3A4 has three Major Conformations: New Clues to Drug Recognition by this Promiscuous Enzyme

Path planning versus cue responding: a bio-inspired model of switching between navigation strategies

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

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