CSA Trust Grants 2018

The Chemical Structure Association (CSA) Trust Grant Program is now accepting applications, from young researchers with an interest in systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds. You can view the details here and can get in touch with Bonnie Lawlor (chescot@aol.com) if you have any questions.

Visualizing Scaffold Trends

Recently Barbara Zdrazil and I published an article that explored the idea of tracking the attention being paid to a scaffold in the medicinal chemistry literature (as represented by ChEMBL). The gist of the idea is that scaffolds that are more frequently enumerated or tested in more assays (or even published in increasingly high IF […]

Deep Learning in Chemistry

Deep learning (DL) is all the rage these days and this approach to predictive modeling is being applied to a wide variety of problems, including many in computational drug discovery. As a dilettante in the area of deep learning, I’ve been following papers that have used DL for cheminformatics problems, and thought I’d mention a […]

From Algorithmic Fairness to QSAR Models

The topic of algorithmic fairness has started recieving a lot of attention due to the ability of predictive models to make decisions that might discriminate against certain classes of people. The reasons for this include biased training data, correlated descriptors, black box modeling methods or a combination of all three. Research into algorithmic fairness attempts […]