July, 22, 2022

version e-Drug3D_2056 data sets

The database e-Drug3D has been updated. It contains 2056 molecular structures



December, 2, 2021

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



July, 15, 2021

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



October, 9, 2020

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)



July, 21, 2020

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)



version e-Drug3D_1930 v3

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



version 2 of e-Drug3D_1930 datasets

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



version e-Drug3D_1930

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



version e-Drug3D_1884_PD_v2.txt

July, 16, 2018

PDB codes were updated

Unified Set of Targets - DrugCentral Information was updated



version e-Drug3D_1884_v1

July, 9, 2018

ASCORBIC ACID structure (CAS 62624-30-0) -> L ASCORBIC ACID structure (CAS 50-81-7)



version e-Drug3D_1884

June, 6, 2018

The database e-Drug3D has been updated. It contains 1884 molecular structures