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QSAR classification and regression models for β-secretase inhibitors using relative distance matrices
The development of robust QSAR models to predict the activity of molecules of β-secretase inhibitors is an area of interest due to the increase of Alzheimer’s disease in patients in the global populat
DataCite Commons2025-05-01 更新110
Workflows prediction of activity in KNIME
This file consists of a workflow of a prediction model for biological activity used in chemoinformatics, it consists of a simple but quite robust map for those who are initiating studies on rational d
Figshare2018-12-10 更新70
Models’ performance on IC50 data.
The area under the precision-recall curve (PR AUC) and the binary cross-entropy (Log Loss) are reported. Models were trained on sequences paired with phenotypes defined using IC50. GBM is Gradient Boo
Figshare2024-11-20 更新20
A deep learning model based on the BERT pre-trained model to predict the antiproliferative activity of anti-cancer chemical compounds
Identifying new compounds with minimal side effects to enhance patients’ quality of life is the ultimate goal of drug discovery. Due to the expensive and time-consuming nature of experimental investig
Figshare2024-11-28 更新80
Additional file 1 of Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models
Additional file 1. Dataset with original downloaded ChEMBL bioactivities for hCA II, IX and XII.
Figshare2021-03-06 更新70
