Omega Redux

27.08.2013 • Views

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Omega Redux

Omega Redux

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Effect of Optimization<br />

Perola<br />

~1 hour cpu time<br />

RMS MMFF94s_Trunc MMFF94s Opt<br />

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Toolkit Release Notes -- C# - OpenEye Scientific Software

Extracting SAR Rules from Compound Data

pdf 6.58M

Virtual Exploration of Chemical Space by Database Generation

Electrostatic Similarity

11 Toolkits. What can you do with them?

Ensemble Docking Revisited

pdf 3.1 M - OpenEye Scientific Software

Fragment-based Design - Hugo Kubinyi

pdf 609 K

Scaffold Hopping - OpenEye Scientific Software

Better Depictions with Ogham

pdf 1.95M - OpenEye Scientific Software

Screenscore - OpenEye Scientific Software

Intro to OEChem

Effect of Optimization Perola ~1 hour cpu time RMS MMFF94s_Trunc MMFF94s Opt

Effect of Optimization Perola ~40 min cpu time RMS MMFF94s_Trunc MMFF94s_Trunc Opt

Page 1 and 2: Omega Redux Matthew T. Stahl CUP VI
Page 3 and 4: Why not Omicron? • Stochastic pro
Page 5 and 6: Makefraglib Statistics • 2.4M ven
Page 7 and 8: Generating Ring Conformers • Exoc
Page 9 and 10: User Defined Templates • -fixfile
Page 11 and 12: Reproducing Bioactive Conformations
Page 13 and 14: Version Comparison Boström Perola
Page 15 and 16: Force Field Selection • mmff •
Page 17 and 18: Force Field Comparison Perola RMS M
Page 19: Force Field Comparison Perola RMS M
Page 23 and 24: Conclusions • Omega2 sucks less