October, 21, 2024
Obsolete ATC codes were removed
New dataset e-Drug3D_2118_PD_v2.txt:
PDB codes updated (807 drugs found with PDB coordinates)
List of targets from DrugCentral updated
ATC codes updated
version e-Drug3D_2118 data sets
The database e-Drug3D has been updated. It contains 2118 molecular structures
ID 1616 change name: metabolite M MACITENTAN has now an INN APROCITENTAN
version e-Drug3D_2083 data sets
The database e-Drug3D has been updated. It contains 2083 molecular structures
3D structure of ID 1855 MAYTANSINE corrected
version e-Drug3D_2056 data sets
The database e-Drug3D has been updated. It contains 2056 molecular structures
New datasets e-Drug3D_2028_RD_v2.txt and e-Drug3D_2028_PD_v2.txt:
Natural molecule NPAtlas Id added when structures matched
PDB codes updated (657 drugs found with PDB coordinates)
List of targets from DrugCentral updated
version e-Drug3D_2028 datasets
The database e-Drug3D has been updated. It contains 2028 molecular structures
ID 1326 MENAQUINONE (not a FDA approved drug) is replaced by ABAMETAPIR
keyword or substructure search generates a subset of structures to download (.sdf format)
ATC tree can now be browsed
ATC codes were updated
ID 1853 - name LEUCOVORIN -> LEVOLEUCOVORIN (same structure but the approved name for this enantiomer is LEVOLEUCOVORIN)
version e-Drug3D_1993 datasets
The database e-Drug3D has been updated. It contains 1993 molecular structures
3D structure of M LOSARTAN corrected
ID 633 - name AMLODIPINE - > LEVAMLODIPINE (same structure but the approved name for this enantiomer is now LEVAMLODIPINE)
March, 2, 2020
3D structure of STREPTOMYCIN corrected (inversion of 1 asymetric carbon during conversion; the 2D sketch was right)
3D structure of SUGAMMADEX corrected
3D structure of NYSTATIN corrected
3D structure of CANDICIDIN corrected
July, 24, 2019
PDB codes updated (590 drugs found with PDB coordinates)
ATC codes updated
structure of IVERMECTIN corrected (inversion of 1 asymetric Carbon)
name CLEVIDIPINE BUTYRATE -> CLEVIDIPINE
June, 11, 2019
The database e-Drug3D has been updated. It contains 1930 molecular structures
name KETAMINE (ID=389) -> ESKETAMINE ; same structure but the approved name for this enantiomer is ESKETAMINE
July, 16, 2018
PDB codes were updated
Unified Set of Targets - DrugCentral Information was updated
July, 9, 2018
ASCORBIC ACID structure (CAS 62624-30-0) -> L ASCORBIC ACID structure (CAS 50-81-7)
June, 6, 2018
The database e-Drug3D has been updated. It contains 1884 molecular structures