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EUGM 2013 - Timea Polgar (ChemAxon) - 3D visualization for medicinal chemists
 

EUGM 2013 - Timea Polgar (ChemAxon) - 3D visualization for medicinal chemists

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A typical medicinal chemist research scenario involves more and more 3D molecular modelling. Current components utilized in visualization and manipulation of experimetal X-ray structures and small ...

A typical medicinal chemist research scenario involves more and more 3D molecular modelling. Current components utilized in visualization and manipulation of experimetal X-ray structures and small molecules will be demonstrated in a concept that can easily be applied by not only computational chemists but medicinal chemists as well.

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    EUGM 2013 - Timea Polgar (ChemAxon) - 3D visualization for medicinal chemists EUGM 2013 - Timea Polgar (ChemAxon) - 3D visualization for medicinal chemists Presentation Transcript

    • 3D visualization for medicinal chemistsTimea Polgar, Miklos J SzaboAdrian Kalaszi Andras Kovacs
    • Works for medicinal chemists2D structure and derived properties 3D structure and derived propertiesStatus quo Quo vadis
    • In situ structure-based molecular designEasy analysis of protein – ligand interactionInteractive 2D view of binding modeLigand edited in 2D and displayed in 3DN23R154G54
    • In situ structure-based molecular designEasy analysis of protein – ligand interactionInteractive 2D view of binding modeLigand edited in 2D and displayed in 3D
    • In situ web-based structure-based molecular designLigandpartial optimizationmolecule dynamicsconformation analysisProteinside chain optimizationbackbone optimizationactive site molecule dynamics
    • MarvinSpace reloadedfile widgetfile widgetInteractive WebGL-based protein visualizerServer side component for geometry generationCommunication relies on simple http requestsInternet Explorer supported
    • What is so easy about it?Drag & Drop3D protein structures2D and 3D small molecules
    • Compound design at medchems benchLigand – ligand alignmentPharmacohopre perceptionLigand alignment within a pocketProtein – ligand interactionX-ray/NMR – ligand bindingDocking results from CompChem
    • Summary3D visualization facilitating communication between medicinaland computational chemistsIntuitive UI and web-based technology visualizing andmanipulating with 3D informationTry out at the Test Lab corner