Screenscore - OpenEye Scientific Software

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Zap can work when others don’t Thrombin (1ett), % of actives in top x% of database
Conclusion • Consensus structure improves results • Consensus scoring improves enrichment on average • MASC improves results and adds consistency • Zap can succeed where other functions fail • Shape works, especially with the right structure • With consensus structure Zap and MMFF can be done in reasonable periods of time
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 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: Overall MASC Zapbind results
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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