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

1,545 views
1,470 views

Published on

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.

Published in: Technology, Education
0 Comments
0 Likes
Statistics
Notes
  • Be the first to comment

  • Be the first to like this

No Downloads
Views
Total views
1,545
On SlideShare
0
From Embeds
0
Number of Embeds
1,146
Actions
Shares
0
Downloads
0
Comments
0
Likes
0
Embeds 0
No embeds

No notes for slide

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

  1. 1. 3D visualization for medicinal chemistsTimea Polgar, Miklos J SzaboAdrian Kalaszi Andras Kovacs
  2. 2. Works for medicinal chemists2D structure and derived properties 3D structure and derived propertiesStatus quo Quo vadis
  3. 3. In situ structure-based molecular designEasy analysis of protein – ligand interactionInteractive 2D view of binding modeLigand edited in 2D and displayed in 3DN23R154G54
  4. 4. In situ structure-based molecular designEasy analysis of protein – ligand interactionInteractive 2D view of binding modeLigand edited in 2D and displayed in 3D
  5. 5. In situ web-based structure-based molecular designLigandpartial optimizationmolecule dynamicsconformation analysisProteinside chain optimizationbackbone optimizationactive site molecule dynamics
  6. 6. MarvinSpace reloadedfile widgetfile widgetInteractive WebGL-based protein visualizerServer side component for geometry generationCommunication relies on simple http requestsInternet Explorer supported
  7. 7. What is so easy about it?Drag & Drop3D protein structures2D and 3D small molecules
  8. 8. Compound design at medchems benchLigand – ligand alignmentPharmacohopre perceptionLigand alignment within a pocketProtein – ligand interactionX-ray/NMR – ligand bindingDocking results from CompChem
  9. 9. Summary3D visualization facilitating communication between medicinaland computational chemistsIntuitive UI and web-based technology visualizing andmanipulating with 3D informationTry out at the Test Lab corner

×