GDB Tools
Description
Repository of some of the Downloadable tools produced by the Reymond Laboratory.
Java Mapplets in standalone jar format (Mahendra Awale)
GDB-11, GDB-13,DrugBank, ChEMBL, PubChem:
MQNmapplet.v01.jar
ZINC, GDB-13 and PubChem:
MQNmappletv3.jar
ZINC
ZincChemicalSpace.jar
Fragrances
FL-MAPPLET.jar
GDB4c Similarity-Mapplet
GDB4c-mapplet.jar
FDB-17-Mapplet (MQN and SMIfp)
FDB-17Mapplet.jar
SMIfp-Mapplet (GDB-11, GDB-13, GDB-17, DrugBank, ChEMBL, PubChem, ZINC)
SMIfpMAPPLET.desktop.jar
Miscellaneous mapplets
MQNFragMapplet.jar
SMIfpFragMapplet.jar
sureChEMBL.jar
Cite:
https://doi.org/10.1021/acs.jcim.7b00020
https://doi.org/10.1002/cmdc.202100467
https://doi.org/10.1002/minf.201900031
https://doi.org/10.1016/j.ejmech.2019.01.048
https://doi.org/10.1002/minf.201900016
Virtual Reality Chemical Space (Daniel Probst)
Explore Drugbank in Virtual Reality Chemical Space using an Oculus Rift or HTC Vive VR headset.
vrcs_21062018.zip
Cite:
https://chemrxiv.org/engage/chemrxiv/article-details/60c73e98702a9b7741189dc2
Source code for Fingerprints
MQN.zip
SMIfp.zip
APfp.zip
Xfp.zip
3DAPfp.zip
3DXfp.zip
Files
3DAPfp.zip
Files
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md5:0de48bbabfc0dfec61fde34b1378a46a
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Additional details
Funding
- Swiss National Science Foundation
- Intestinal absorption of transition metals in human health and disease 310030_182272
- Swiss National Science Foundation
- NCCR TransCure: From transport physiology to identification of therapeutic targets (phase II) 51NF40-160620