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I have an observation that I am not clearly able to explain due to my limited background in oral absorption processes. I have an IVIVE dose (50 mg/kg oral dose) as explained in [Fabian et al.](https:/…
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It would be helpful to have a tool that helped end users optimize selection of long peptide sequences. Specifically for those who are making long peptide vaccines.
e.g. Imagine you have a 9-mer th…
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Dear PK-Simmers,
For an oral small molecule compound with very high solubility at pH < 2-3 and very poor solubility at pH >3, I’m building a PBPK model. Naturally, the ideal workflow would have bee…
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Hi,
I'm working on a compound that is diprotic base and when I use both the pka's (6.51 & 2.94) as a base the concentrations (Cmax) is very low almost 5 times lower than observed concentrations fro…
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Dear all,
as far as I know PK-sim predicts the pH-dependent solubility from a given solubility at a reference pH and the pKa values of the compounds. However sometimes you have the luxury of measur…
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Now that deepchem 1.2 is almost ready to push out (#668), it's a good time to start planning for things to put into deepchem 1.3. Here are a few features I'd like to see in deepchem 1.3
- PyTorch s…
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A set of compounds has been shipped to the [CDCO](https://www.monash.edu/pharm/research/areas/optimisation) at Monash University for some _in vitro_ metabolic work that is much-needed in Series 4. **Q…
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When working on the new tutorial for solubility prediction, I noticed that we need to create a lot of temporary directories to hold the features, train/valid/test splits, and models. Is there perhaps …
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The team need to decide which compounds to synthesise next and it would be good to have 10-20 to focus on.
ESAC made some recommendations:
- Aim for log P between 1.5 and 3.5
- Use more heteroaryls, …