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It would be great to get GSK involved in this project at some level, since they have published structures closely related to the hit compound **SB-400868** (see [Surrounding Chemical Space](https://gi…
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Barker has been working towards the synthesis of the iodo-analogue **(2)** of pyrimethamine (Daraprim). We have successfully completed the synthesis but need to work on improving yields and purity and…
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Suggested by Pieter Leyman (kuleuven.be)
These are the “novel” publications which appear to be missing from your list:
* Post-disaster restoration based on fuzzy preference relation and Bean…
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I'm opening this issue to track known issues with running the tutorials on Colab and discussing potential solutions:
- Colab installation is slow: The tutorials currently install deepchem as in thi…
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I'm very suspicious of this dataset, not least because I don't really understand it.
- Check that the values are in consistent units.
- Check the actual possible values of the groups.
- Can we re…
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Hey guys, I'm interested in modelling activity coefficients of an API molecule with UNIFAC to determine a solubility limit in a solvent. The molecule is 3,5-dinitro-L-tyrosine and the solvent is DMSO …
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Hi. I enjoyed this paper, but I have some concerns about the source data. It appears for the ESOL data that you used the same data as is in the Grover github repo. If you compare it to the original De…
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Here is a list of around 140 analogues to MMV006357 which were made for DNDi (by Advinus) as part of a leishmaniasis project. I've only included data for cytotoxicity, metabolic stability and solubi…
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@dataprofessor How well will the current regression model perform on new drugs? On what type of data points(new chemicals) do you think from your perspective the model will perform badly?
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Xiaomei I Liu, John N van den Anker, Gilbert J Burckart, André Dallmann. Evaluation of Physiologically Based Pharmacokinetic Models to Predict the Absorption of BCS Class I Drugs in Different Pediatri…