Timeline for Are there any ADME predictions tools available for Python/RDKit?
Current License: CC BY-SA 4.0
6 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Feb 27, 2021 at 0:51 | comment | added | Leitouran | I don't think is necessarily better suited for a modelling SE, since I'm not asking "how to make my own model". I'm not asking for a tutorial on how to do ADME modeling. I know there's enough literature on how to do it... I'd just rather not to, and I was asking if there was any tool readily available to so. | |
| Feb 26, 2021 at 21:34 | comment | added | Buttonwood | @Leitouran The topic is too broad for ChemSE and really better suited for the sibling site (MatterModelling). Literature search (e.g. this), the RDKit UserGroupMeetings (you equally find recordings on youtube) empirical application of rules (e.g., Lilly rules, or DataWarrior to crunch many relevant data at once) may be examples of tools and resources useful for you, so ChemSE can't give a hand-on tutorial. | |
| Feb 26, 2021 at 14:31 | comment | added | Leitouran | @Buttonwood yeah, found that right after posting the question. It is my understanding that KNIME requires a license for batch jobs such as this one, though. Do yuo have any experience with it? Care to share? :) | |
| Feb 26, 2021 at 8:13 | comment | added | Cody Aldaz | This might be better suited for matter modeling | |
| Feb 26, 2021 at 7:29 | comment | added | Buttonwood | You mean, KNIME would be just fine, too? As this 2020JChemInfModel2660, for example? | |
| Feb 26, 2021 at 4:15 | history | asked | Leitouran | CC BY-SA 4.0 |