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Exhaustive Docking Fred 1.2 Docking Process Optimization Scoring Shapegauss Shapegauss Shapegauss Shapegauss PLP Chemscore Screenscore PLP Chemscore Screenscore * Dashed lines represents that only one path is taken PLP Chemscore Screenscore > 10 5 Poses 10-100 Poses 1-10 Poses
Fred 2.0 Docking Process Exhaustive Docking Optimization Scoring Shapegauss PLP Chemgauss Shapegauss PLP Chemgauss MMFF Chemscore Screenscore * Dashed lines represents that only one path is taken Shapegauss PLP Chemgauss Zapbind Chemscore Screenscore > 10 5 Poses 10-100 Poses 1-10 Poses
Page 1 and 2: Docking by Committee Mark McGann Op
Page 3: Shape / Lipophilic Donors / Accepto
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 and 24: M.A.S.C. Multiple Active Site Compa
Page 25 and 26: Enrichment Summary with MASC Averag
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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