HipHop / Hypothesis Identification Version: Discovery Studio catHypo 2.0 (365) Thursday, December 01, 2007 at 12:33 AM Confs (cpd): D:\Program Files\BIOVIA\PPS\web\jobs\16606\F214A85D-7818-461A-A781-2F0931B9334E\Intermediate/ Spreadsheet: D:\Program Files\BIOVIA\PPS\web\jobs\16606\F214A85D-7818-461A-A781-2F0931B9334E\Intermediate/mols.spst Dictionary: D:\Program Files\BIOVIA\PPS\web\jobs\16606\F214A85D-7818-461A-A781-2F0931B9334E\Intermediate/Dictionary.ds_chm Host: AbdusemiAbduweli Outname: 5HT2c_ligands Logname: 5HT2c_ligands.log Statistics: D:\Program Files\BIOVIA\PPS\apps\scitegic\dscore\server\share\Catalyst\conf\default.hstat Summary of parameters: HyposReported 5 Spacing 300 MinPoints 4 MinSubsetPoints 4 SuperpositionError 1 Misses 1 FeatureMisses 1 CompleteMisses 0.0e+00 ToleranceFactor 1 CheckSuperposition 1 WeightVariation 0.3 MappingCoeff 0.0e+00 Mem 510 IdealHBondGeomOnly 0.0e+00 VariableWeight 0.0e+00 VariableTolerance 0.0e+00 Constraints on numbers of features: Name: HBA HBD HYDROPHOBIC HYDROPHOBAromatic PosIonizable Total Min: 0 0 0 0 0 1 Max: 5 5 5 5 5 10 Summary of lead molecules selected: Name Principal MaxOmitFeat Chirality Confs Feats 5HT2c_ligand1 2 0 76 13.99 5HT2c_ligand2 2 0 37 17.46 5HT2c_ligand3 2 0 49 11.84 5HT2c_ligand4 2 0 76 12.12 5HT2c_ligand5 2 0 32 11.50 5HT2c_ligand6 2 0 31 14.39 Summary of feature definitions: A: HBA heavyAtom: Tolerance= 160 AcceptorProj: Tolerance= 220 D: HBD heavyAtom: Tolerance= 160 DonorProj: Tolerance= 220 H: HYDROPHOBIC Hydrophobic: Tolerance= 160 Z: HYDROPHOBAromatic Hydrophobic1: Tolerance= 160 P: PosIonizable PosIon-pt: Tolerance= 160 Summary of feature definition hit statistics: HBA hits/lead: mean= 2.68 stddev= 0.90 HBD hits/lead: mean= 0.96 stddev= 2.35 HYDROPHOBIC hits/lead: mean= 6.42 stddev= 1.02 HYDROPHOBAromatic hits/lead: mean= 2.16 stddev= 0.41 PosIonizable hits/lead: mean= 1.33 stddev= 0.52 Summary of feature definition hits by molecule: A D H Z P 5HT2c_ligand1 2.08 0.01 7.89 2.00 2.00 5HT2c_ligand2 2.86 5.76 4.84 2.00 2.00 5HT2c_ligand3 1.98 0.00 6.86 2.00 1.00 5HT2c_ligand4 2.46 0.00 6.70 1.96 1.00 5HT2c_ligand5 2.28 0.00 6.22 2.00 1.00 5HT2c_ligand6 4.39 0.00 6.00 3.00 1.00 Summary of ranking coefficients: Constant: -6.6 Dispersion: 0.0054 A: 2.5 D: 2.7 H: 1.9 Z: 2.7 P: 3.5 Processing: Generating hypos with AA: [c]...... 990 Generating hypos with HA: [c]...... 4479 Generating hypos with ZA: [c]...... 1341 Generating hypos with PA: [c]...... 962 Generating hypos with HH: [c]...... 5468 Generating hypos with ZH: [c]...... 3217 Generating hypos with PH: [c]...... 2364 Generating hypos with ZZ: [c]...... 324 Generating hypos with PZ: [c]...... 844 Generating hypos with AAA: [c]...... 0 Generating hypos with HAA: [c]...... 4812 Generating hypos with ZAA: [c]...... 1304 Generating hypos with PAA: [c]...... 954 Reprocessing hypos with AA: 0 remaining. Generating hypos with HHA: [c]...... 21194 Generating hypos with ZHA: [c]...... 11612 Generating hypos with PHA: [c]...... 9216 Hypos with features HA not desired. Freeing memory. Generating hypos with ZZA: [c]...... 1036 Generating hypos with PZA: [c]...... 3102 Hypos with features ZA not desired. Freeing memory. Hypos with features PA not desired. Freeing memory. Generating hypos with HHH: [c]...... 7514 Generating hypos with ZHH: [c]...... 5955 Generating hypos with PHH: [c]...... 4895 Hypos with features HH not desired. Freeing memory. Generating hypos with ZZH: [c]...... 901 Generating hypos with PZH: [c]...... 3274 Hypos with features ZH not desired. Freeing memory. Hypos with features PH not desired. Freeing memory. Generating hypos with PZZ: [c]...... 411 Hypos with features ZZ not desired. Freeing memory. Hypos with features PZ not desired. Freeing memory. Generating hypos with HHAA: [c]...... 7328 Generating hypos with ZHAA: [c]...... 2294 Generating hypos with PHAA: [c]...... 2120 Reprocessing hypos with HAA: 5 remaining. Generating hypos with ZZAA: [c]...... 46 Generating hypos with PZAA: [c]...... 374 Reprocessing hypos with ZAA: 5 remaining. Reprocessing hypos with PAA: 5 remaining. Generating hypos with HHHA: [c]...... 22634 Generating hypos with ZHHA: [c]...... 15888 Generating hypos with PHHA: [c]...... 12468 Reprocessing hypos with HHA: 5 remaining. Generating hypos with ZZHA: [c]...... 2160 Generating hypos with PZHA: [c]...... 7800 Reprocessing hypos with ZHA: 5 remaining. Reprocessing hypos with PHA: 5 remaining. Generating hypos with PZZA: [c]...... 834 Reprocessing hypos with ZZA: 3 remaining. Reprocessing hypos with PZA: 5 remaining. Generating hypos with HHHH: [c]...... 8014 Generating hypos with ZHHH: [c]...... 7206 Generating hypos with PHHH: [c]...... 6626 Hypos with features HHH not desired. Freeing memory. Generating hypos with ZZHH: [c]...... 1242 Generating hypos with PZHH: [c]...... 5912 Hypos with features ZHH not desired. Freeing memory. Hypos with features PHH not desired. Freeing memory. Generating hypos with PZZH: [c]...... 1082 Hypos with features ZZH not desired. Freeing memory. Hypos with features PZH not desired. Freeing memory. Hypos with features PZZ not desired. Freeing memory. Generating hypos with HHHAA: [c]...... 2592 Generating hypos with ZHHAA: [c]...... 442 Generating hypos with PHHAA: [c]...... 874 Reprocessing hypos with HHAA: 5 remaining. Generating hypos with ZZHAA: [c]...... 0 Generating hypos with PZHAA: [c]...... 192 Reprocessing hypos with ZHAA: 5 remaining. Reprocessing hypos with PHAA: 5 remaining. Generating hypos with PZZAA: [c]...... 0 Reprocessing hypos with ZZAA: 4 remaining. Reprocessing hypos with PZAA: 5 remaining. Generating hypos with HHHHA: [c]...... 5192 Generating hypos with ZHHHA: [c]...... 3242 Generating hypos with PHHHA: [c]...... 4122 Reprocessing hypos with HHHA: 5 remaining. Generating hypos with ZZHHA: [c]...... 234 Generating hypos with PZHHA: [c]...... 3032 Reprocessing hypos with ZHHA: 5 remaining. Reprocessing hypos with PHHA: 5 remaining. Generating hypos with PZZHA: [c]...... 518 Reprocessing hypos with ZZHA: 5 remaining. Reprocessing hypos with PZHA: 5 remaining. Reprocessing hypos with PZZA: 5 remaining. Generating hypos with HHHHH: [c]...... 46 Generating hypos with ZHHHH: [c]...... 60 Generating hypos with PHHHH: [c]...... 36 Reprocessing hypos with HHHH: 5 remaining. Generating hypos with ZZHHH: [c]...... 2 Generating hypos with PZHHH: [c]...... 52 Reprocessing hypos with ZHHH: 5 remaining. Reprocessing hypos with PHHH: 5 remaining. Generating hypos with PZZHH: [c]...... 18 Reprocessing hypos with ZZHH: 5 remaining. Reprocessing hypos with PZHH: 5 remaining. Reprocessing hypos with PZZH: 5 remaining. Generating hypos with HHHHAA: [c]...... 38 Generating hypos with ZHHHAA: [c]...... 0 Generating hypos with PHHHAA: [c]...... 88 Reprocessing hypos with HHHAA: 5 remaining. Generating hypos with PZHHAA: [c]...... 18 Reprocessing hypos with PZHHAA: 3 remaining. Reprocessing hypos with ZHHAA: 5 remaining. Reprocessing hypos with PHHAA: 5 remaining. Reprocessing hypos with PZHAA: 5 remaining. Generating hypos with HHHHHA: [c]...... 0 Generating hypos with ZHHHHA: [c]...... 0 Generating hypos with PHHHHA: [c]...... 0 Reprocessing hypos with HHHHAA: 5 remaining. Reprocessing hypos with PHHHAA: 5 remaining. Reprocessing hypos with HHHHA: 5 remaining. Generating hypos with ZZHHHA: [c]...... 0 Generating hypos with PZHHHA: [c]...... 0 Reprocessing hypos with ZHHHA: 5 remaining. Reprocessing hypos with PHHHA: 5 remaining. Generating hypos with PZZHHA: [c]...... 0 Reprocessing hypos with ZZHHA: 5 remaining. Reprocessing hypos with PZHHA: 5 remaining. Reprocessing hypos with PZZHA: 5 remaining. Generating hypos with ZHHHHH: [c]...... 0 Generating hypos with PHHHHH: [c]...... 0 Reprocessing hypos with HHHHH: 2 remaining. Generating hypos with ZZHHHH: [c]...... 0 Generating hypos with PZHHHH: [c]...... 0 Reprocessing hypos with ZHHHH: 4 remaining. Reprocessing hypos with PHHHH: 4 remaining. Generating hypos with PZZHHH: [c]...... 0 Reprocessing hypos with ZZHHH: 1 remaining. Reprocessing hypos with PZHHH: 4 remaining. Reprocessing hypos with PZZHH: 1 remaining. Inspecting hypos with PHHHAA Inspecting hypos with PZHHAA Exporting hypotheses: 1 PZHHAA Rank: 96.678 DH: 111111 PH: 000000 Max Fit: 6 2 PZHHAA Rank: 96.599 DH: 111111 PH: 000000 Max Fit: 6 3 PHHHAA Rank: 94.827 DH: 111111 PH: 000000 Max Fit: 6 4 PHHHAA Rank: 92.807 DH: 111111 PH: 000000 Max Fit: 6 5 PZHHAA Rank: 91.656 DH: 111111 PH: 000000 Max Fit: 6 Halted normally. CPU time = 10 s System time = 0 s