A5089810924- Protein Degradation and Inhibitors
- Traditional and Medicinal Uses of Annonaceae
- Molecular Biology Techniques and Applications
- Peptidase Inhibition and Analysis
- Chemical Synthesis and Analysis
- Signaling Pathways in Disease
- Synthesis and Biological Evaluation
- Click Chemistry and Applications
- Carbohydrate Chemistry and Synthesis
- Subtitles and Audiovisual Media
- Stroke Rehabilitation and Recovery
- Synthetic Organic Chemistry Methods
- Digital Accessibility for Disabilities
AMAG Pharmaceuticals (United States)
2025
College of the Holy Cross
2019
Target class-focused drug discovery has a strong track record in pharmaceutical research, yet public domain data indicate that many members of protein families remain unliganded. Here we present systematic approach to scale up the and characterization small molecule ligands for WD40 repeat (WDR) family. We developed comprehensive suite protocols production, crystallography, biophysical, biochemical, cellular assays. A pilot hit-finding campaign using DNA-encoded chemical library selection...
Evaluating synthetic accessibility of in silico molecules is an integral component the drug discovery process. While application machine learning models to predict whether small are easy or hard synthesize has gained attention recently, predetermined thresholds and data set imbalances present challenges for these binary classification approaches. In this study, we introduce a novel multiclass fold-ensembled approach minimum number steps needed molecule. By ensembling base trained on multiple...
Abstract Training machine-learned models using DNA-Encoded Chemical Library screening data “DEL-ML” and these to rank compounds in virtual catalogs has been successful for hit identification a range of individual oncology targets including ER alpha c-KIT [McCloskey et al 2020]. Here we describe the importance library quality diversity, protein quality, screen design, appropriate profile choice, training set preparation evaluation, promiscuity labeling, chemical representations, modeling...