Prediction of Spheroid Cell Death Using Fluorescence Staining and Convolutional Neural Networks.

Three-dimensional (3D) cell culture is emerging for drug design and drug screening. Skin toxicity is one of the most important assays for determining the toxicity of a compound before being used in skin application. Much work has been done to find an alternative assay without animal experiments.

Prediction of KRAS inhibitors using conjoint fingerprint and machine learning-based QSAR models.

Kirsten rat sarcoma virus G12C (KRAS) is the major protein mutation associated with non-small cell lung cancer (NSCLC) severity. Inhibiting KRAS is therefore one of the key therapeutic strategies for NSCLC patients. In this paper, a cost-effective data driven drug design employing machine learning-based quantitative structure-activity relationship (QSAR) analysis was built for predicting ligand affinities against KRAS protein.