All Questions
Tagged with drugs cheminformatics
4
questions
0
votes
0
answers
72
views
Machine learning-based drug design: how to determine the desired properties given a target?
I am working on a machine learning-based drug design project. The machine learning part was easily understood for me being from a computer science background. However, the biochemistry part is what I ...
- 319
3
votes
0
answers
60
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Bioinformatics tools for predicting synthetic reaction for identified drugs?
We are aware of many bioinformatics open source tools like AUTODOCK, Smina for drug discovery through structure based virtual screening.
I was wondering if there are validated bioinformatics tools ...
- 110
2
votes
1
answer
350
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Why do compounds with similar properties have different Stitch IDs?
I'm not from the Pharmacy or Chemistry background. I have been wondering why certain drug compounds have similar properties but each of them have different Stitch IDs in PubChem?
For example:
Stitch ...
- 121
6
votes
2
answers
751
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Software for compound database creation\enumeration
The only program I have found is Plexus Suite from chemaxon. (I asked for trial, but no answer to me yet).
The task is: create variation of compounds, where is scaffold and different substituents:
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- 348