Datatypes
89325 SMILES
65016 ACTIVITY
37674 CAS NUMBER
88917 CLOGP
88917 CMR
2501 CROSS-REFERENCE
89835 HIDDEN REMARK
89324 INCHI-KEY
84 LEAD FOR
90541 LOCAL NAME
67308 LOGP
481 LOGPGOOD
15445 LOGPSTAR
87332 MCGOWAN VOL
89244 MOLFORM
88925 MOLWEIGHT
122007 NAME
63666 PARENT
15385 PKA
322 POLYPEPTIDE
10450 QSAR cross-reference
9660 QSAR merge
2742 REMARK
1 SALT
88732 SIMPLUS
1452 STEREO SMILES
1815 SUBSET
89467 WLN
87324 XMR
LogP solvents (top 10)
36324 Octanol
3202 CHCl3
1939 Cyclohexane
1605 Diethyl ether
1223 Heptane
1222 Av.n-Alkane (ANA)
1221 (Oct)-(ANA)
1130 H-Don(oct-clf)
1082 Air
1042 Benzene
PKA solvents (top 10)
13887 water
367 ethanol/water: 50/50 v/v
221 ethanol/water: 30/70 v/v
79 t-butanol/water: 32/68
66 Acetonitrile 100%
62 methanol/water: 50/50 v/v
55 C12-E8 micelles
53 ethanol/water: 10/90 v/v
48 ethanol/water: 95/5
47 ethanol/water: 85/15
Activities
1561 target (defined)
1546 target (used)
1004 result (defined)
994 result (used)
93963 total number of activity assignments
JCIM2019：基于根拓扑扭转指纹图谱的PKa预测应用与机器学习方法筛选
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2024-02-13
15:19:05
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BL-1.7.zip （96个子文件） 
BL-1.7 THOR 
Master.I 25.99MB Master.II 8.65MB Master.ACT 5.62MB Master.IV 5KB Master.WLN 2.79MB Master.NAM 2.87MB Master.MF 1.6MB Master.ICI 2.94MB Master.CAS 623KB Master.III 5KB ClogP Data 
activity_permuted.html 808KB ESS.table2 1.26MB activity_frame.html 264B FILEIO.DAT 671B ESS.table3 2.29MB ESS.table1 57KB THORINFO THTAG.FMT 197B CMD.DAT 2KB DEFAULT.PIK 363B TDHELP.DAT 28KB activity_alpha.html 2KB activity_permuted.dat 658KB default.mac 2KB activity_sim.dat 13KB Support approx_match amatch.out 0B amatch.bat 568B amatch.pl 3KB msvcr70.dll 336KB babel zlib1.dll 59KB xdr-0.dll 21KB mlogp.fs 1.91MB master.smi 5.2MB
babel.exe 28KB master.fs 11.24MB plugin_fingerprints.obf 42KB mlogp.smi 867KB formats_misc.obf 775KB babel.bat 320B iconv.dll 872KB libinchi.dll 744KB formats_common.obf 247KB pipeline.pl 5KB openbabel-2.dll 1.71MB my_mkdir.bat 286B icons BB_LOOM_48.ico 7KB CALC.ICO 766B ATTENTN.ICO 766B NOTE300.ICO 766B BIO_LOOM.ICO 20KB BB_LOOM_64.ico 13KB ICON2.ICO 766B BB_LOOM_80.ico 20KB BB_LOOM_32.ico 3KB BIO_LOOM2.ICO 766B DEPICTWN.ICO 766B BB_LOOM_72.ico 16KB BIOBEAK.ICO 766B BB_LOOM_16.ico 894B BEAKER10.ICO 766B CALC2.ICO 766B experiment.ico 20KB BEAKER11.ICO 766B BB_LOOM_40.ico 5KB ICON3.ICO 766B images 
bblogo.bmp 8KB
img06.gif 749B img08.gif 3KB img09.gif 1KB bblogo_small.bmp 3KB img05.gif 413B img04.gif 414B
pc_image_01.jpg 8KB pc_img_01.jpg 8KB img01.gif 537B img02.gif 1KB GREY.BMP 29KB img07.gif 2KB Black.BMP 29KB pc_img_02.jpg 13KB img03.gif 1KB pc_img_03.jpg 14KB JMEPro nitro.gif 1KB JME.class 25KB
JMEProApplet.jar 61KB JME.jar 61KB BIO_LOOM_HELP_WINDOW.HTML 214B molinspiration.gif 1KB jme.gif 6KB BIO_LOOM_HELP.HTML 3KB molinspiration2.gif 2KB smiles.gif 896B jme_help_close.html 167B BIO_LOOM.HTML 3KB
DB-summary.txt 1KB BIO-LOOM.exe 2.59MB config CLOGP50.INI 875B资源评论
