Dataset Information

Sun2019 - Predictive models of aqueous solubility of organic compounds.

ABSTRACT: Kinetic aqueous solubility (μg/mL) was experimentally determined using the same SOP in over 200 NCATS drug discovery projects. A final dataset of 11780 non-redundant molecules and their associated solubility was used to train a SVM classifier. Model Type: Predictive machine learning model. Model Relevance: Predicting the aqueous solubility of a chemical compound. Model Encoded by: Pauline (Ersilia) Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam Implementation of this model code by Ersilia is available here: https://github.com/ersilia-os/eos74bo

SUBMITTER: Zainab Ashimiyu-Abdusalam