© 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

35

© 2016 Optibrium Ltd.

Demonstration

36

Questions and Answers