Cheminfo Stories 2021 Virtual UGM | Leveraging data as future insight
Posted by
Ákos Tarcsay
on 2021-11-13
Drug discovery projects are optimizing against multiple parameters to achieve their desired efficacy and safety profile. Data can support such optimizations if relationships are extracted as predictions and made available for the team efficiently. This short episode presents predictive model building for passive permeability using publicly available data and the new Trainer Engine from ChemAxon. Feature extraction and results on challenging scaffold-based split scenarios will be highlighted to get to a model that is ready for integration to support medicinal chemistry teams via Design Hub.
Related content
29 08 2024
< 1 minute
euroSAMPL1 blind prediction challenge with Chemaxon's Calculators and Predictors
euroSAMPL1 blind prediction challenge - using calculators and predictors by Chemaxon
19 04 2023
< 1 minute
Predicting pKa
One of the most important physicochemical properties of small molecules and macromolecules are the...
03 10 2022
< 1 minute
Calculate on the cloud
In order to increase the flexibility, access and integrability, Calculators and Predictors have...
13 07 2022
< 1 minute
ICCS 2022 - Translating data to predictive models
Biological, chemical and physical properties of molecules are encoded in their molecular structure....