Screenscore - OpenEye Scientific Software

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Enrichment Summary w/o MASC Average of %2, %5 and 10% enrichment Cox2 Estrogen HIVP rt Thrombin Average Shapegauss 1.2 10.2 25.4 0.8 5.8 8.7 PLP 4.2 10.2 8.3 3.7 4.9 6.3 Chemgauss 3.5 10.4 14.1 5.0 6.5 7.9 Chemscore 1.7 11.9 3.0 2.9 0.5 4.0 <strong>Screenscore</strong> 5.0 9.9 3.1 3.5 3.4 5.0 Consensus 4.2 11.4 3.1 2.9 2.8 4.9
Enrichment Summary with MASC Average of %2, %5 and 10% enrichment Cox2 Estrogen HIVP rt Thrombin Average Shapegauss 5.4 6.4 17.2 6.5 2.7 7.6 PLP 2.6 8.8 4.1 8.8 4.0 5.6 Chemgauss 4.2 10.5 1.7 7.5 2.6 5.3 Chemscore 3.4 6.4 3.7 9.8 1.4 4.9 <strong>Screenscore</strong> 3.7 8.8 12.0 5.2 2.3 6.4 Consensus 4.7 11.4 11.1 10.8 3.5 8.3
Page 1 and 2: Docking by Committee Mark McGann Op
Page 3 and 4: Shape / Lipophilic Donors / Accepto
Page 5 and 6: Fred 2.0 Docking Process Exhaustive
Page 7 and 8: Best Omega Conformer
Page 9 and 10: Exhaustive Search Best pose in Top
Page 11 and 12: Docking Process Exhaustive Docking
Page 13 and 14: Optimization of exhaustive top 100
Page 15 and 16: Consensus Docking Process Exhaustiv
Page 17 and 18: Consensus ranking of optimized pose
Page 19 and 20: Improvement using consensus Top ran
Page 21 and 22: Fred 2.1 Docking Process Exhaustive
Page 23: M.A.S.C. Multiple Active Site Compa
Page 27 and 28: How consistent is the scoring (aver
Page 29 and 30: Fred 2.1 with MMFF and Zap Exhausti
Page 31 and 32: Overall MASC Zapbind results
Page 33 and 34: Conclusion • Consensus structure
Page 35 and 36: Estrogen (3ert) Results (PLP opt) %
Page 37 and 38: RT (rt2) Results (PLP opt) % of act
Page 39 and 40: Thrombin (1ett) Results (PLP opt) %
Page 41 and 42: HIVP (1hivp) Results (MMFF opt) % o
Page 43 and 44: Cox2 (1cx2) Results (MMFF opt) % of

Screenscore - OpenEye Scientific Software

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