Post on 25-May-2018
© 2016 Optibrium Ltd.Optibrium™, StarDrop™, and Card View™ are trademarks of Optibrium Ltd. BioSolveIT™ and SeeSAR™ are trademarks of BioSolveIT GmbH
Webinar. 4:00 GMT, April 6th 2016Marcus Gastreich and Nick Foster
mgastreich@biosolveit.de and nick.foster@optibrium.com
The Magic Behind SeeSAR: Visual, Interactive 3D Lead Optimisation for Anyone
n
D D
D D
unbound,
in waterbound,
in complex
•
•
≈
∆G = f (logP,T)
•
•
logPi
1n2v
ΔGexperimental -23kJ/mol
RMSD 2.3 Å
ΔGHYDE -12 kJ/mol
Best by scoring
RMSD 0.2 Å
ΔGHYDE -23 kJ/mol
tRNA-Guanine Transglycosylase
Exp Ki 2500 nM Exp Ki 12 nM
PDB 3IPH (p38 Kinase)
Exp Ki 2500 nM Exp Ki 12 nM
S:
StarDrop™ including SeeSAR™Estimated release Q2 2016
© 2016 Optibrium Ltd.
• BioSolveIT’s platform for structure-based design on chemists’ desktops
• Applications include:
− Crystal structure elucidation
− Compound prioritization
− Lead optimization and SAR exploration
− Binding mode prediction
− Virtual Screening
• StarDrop 6.3 will include a 3D structure viewer based on SeeSAR
Collaboration with BioSolveITIntegration of SeeSAR with StarDrop
© 2016 Optibrium Ltd.
New SeeSAR ‘Viewer’ ModuleVisualise 3D structure information
Import docking results or crystal structures, from SD/PDB files
Include docking scores or affinity predictions in MPO
Select between multiple poses
© 2016 Optibrium Ltd.
New SeeSAR ‘Viewer’ ModuleVisualise 3D structure information
34
Import docking results or crystal structures, from SD/PDB files
Include docking scores or affinity predictions in MPO
Select between multiple poses
© 2016 Optibrium Ltd.
Linking 2D and 3D SAR AnalysesE.g. Activity Neighbourhood
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© 2016 Optibrium Ltd.
Demonstration
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Questions and Answers