-
The solubility predictor does not run correctly as it throws this exception:
```
chemaxon.nfunk.jep.ParseException: Implementation for CalculatorValenceChecker is not found.
at chemaxon.jep.functio…
-
gam_1.12 under caret_6.0-58 crashes R-GUI (hard error) under Windows
``` R
# load caret and DT the cars data set
require(caret); require(DT); require(mlbench);
library(AppliedPredictiveModeling)
da…
-
A possible reason for the poor correlation between experimental and calculated solubility seen in #1 is that many of the compounds tested are salts, and these are not being calculated correctly.
Le…
-
Mat says: Meeting link is https://ucl.zoom.us/j/99880132263 I think?
-
**Date**: June 11th 2024
**Time**: 2pm UK time [other timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=6&day=11&hour=13&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=2…
-
I think a really useful advance would be to incorporate sulfur models into VESIcal. This is a bit more complex than adding new H2O or CO2 models, so will need quite a bit of attention. I also know the…
-
Because of the time involved in implementing a 3D molecule viewer (#15), the decision was made to publish Molecule Polarity without the Real Molecules screen (#27).
When the Real Molecules screen …
-
Another overdue post (that I thought I’d already made public), on some lovely new data related to the use of Aldehyde Oxidase (AO) as a synthetic tool for late stage functionalisation. See #485 for ba…
-
@rhanson1046 has proposed the following guidelines for the ADME/PK target product profile of a lead compound. However, these values may be assay-dependent and further input, particularly from collabor…
-
https://doi.org/10.1145/3107411.3107424
> Many of today's drug discoveries require expertise knowledge and insanely expensive biological experiments for identifying the chemical molecular propertie…