Database synopsis: medchem96
The MedChem Project at BioByte Corp. in Claremont, CA, maintains
the medchem database which contains:
- selected hydrophobicity mesurements ("LogPstar")
- measured hydrophobicities ("LogP", comprehensive)
- measured acid dissociation constants ("pKa")
- pharmacological activity class ("Activity")
- WLN, CAS and names
- computed hydrophobicity ("CLOGP")
- computed polarizability ("CMR")
- Rubicon-computed coordinates
A automatically generated summary of this database follows.
Mon Feb 5 07:37:11 MST 1996
Database ............................ $DY_THORDB/medchem96.THOR
Datatypes database .................. $DY_THORDB/medchem96_datatypes
Indirect reference database ......... $DY_THORDB/medchem96_indirect
Monomer-definitions database ........
Primary hash-table: # of TDTs ....... 32475
Primary hash-table: bytes used ...... 32431513 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table: # of TDTs .... 141995
Cross-ref. hash-table: bytes used ... 11083323 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.5
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CAS CAS Number 17058 16688 ( 51.4) 1.0 5 252
$CLG Cluster generat 1 1 ( 0.0) 1.0 1 0
$D3D Conformation 28699 28699 ( 88.4) 1.0 1 17624
$FPG FP generation 1 1 ( 0.0) 1.0 1 0
$GRF Graph 32472 32472 (100.0) 1.0 1 1130
$NAM Name 38675 32449 ( 99.9) 1.2 22 1095
$NNG NN generation 1 1 ( 0.0) 1.0 1 0
$SMI SMILES 32472 32472 (100.0) 1.0 1 1204
$SS Subset 1153 662 ( 2.0) 1.7 5 14
$WLN WLN 32743 32140 ( 99.0) 1.0 22 819
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 183275 32475 (100.0) 5.6 52 22139
======================= =========== ================== ======== ======== ======
AC Activity type 8158 8019 ( 24.7) 1.0 3 93
CL Cluster 27985 27984 ( 86.2) 1.0 2 566
CP CLOGP 28093 28093 ( 86.5) 1.0 1 504
CPB CPB 420 420 ( 1.3) 1.0 1 5
CR CMR 30408 30408 ( 93.6) 1.0 1 541
F Formula 32469 32469 (100.0) 1.0 1 384
FP Fingerprint 32469 32469 (100.0) 1.0 1 2756
MR MR 349 347 ( 1.1) 1.0 2 5
P LogP 47243 20041 ( 61.7) 2.4 292 1109
P1 LogPstar 18142 9572 ( 29.5) 1.9 6 144
P2 LogPgood 678 641 ( 2.0) 1.1 13 6
PCN Local Name 62927 32417 ( 99.8) 1.9 24 2048
PKA pKa 12725 10427 ( 32.1) 1.2 24 341
PKA1 pKa 215 211 ( 0.6) 1.0 2 4
REM Remark 334 333 ( 1.0) 1.0 2 13
TS Timestamp 32475 32475 (100.0) 1.0 1 603
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 335090 32475 (100.0) 10.3 311 9120
======================= =========== ================== ======== ======== ======
total all datatypes 518365 32475 (100.0) 16.0 320 31259
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