BucketListPapers 41/100: Generating sets of conformers for when 1 just won’t do.

Chemists understand that most drug sized molecules have some flexibility, and so may have multiple conformations that are accessible at room temperature.  Therefore, if...

BucketListPapers 42/100: How (not) to build a model

As has been discussed in many of the bucket list papers, medicinal chemists are often called upon to build and/or use statistical models.  There...

BucketListPapers 43/100: Why is my QSAR not working?

This is an unusual pick for the bucket list – an editorial. However, its an editorial that contains much that echoes through the years...

BucketListPapers 44/100: Reflections and dreams of the future

This retrospective by one of the great names in chemoinformatics (and beyond) provides an encouraging overview of the many advances in the field over...

BucketListPapers 45/100: Scrambling to find a better model

We have discussed before (bucket list #26 and 27) about the risk of cherry picking from a large pool of descriptors.  This paper presents...

BucketListPapers 46/100: A window into a time gone by and some lessons still worth learning.

One of the joys of compiling and reporting on the bucket list is that we are often reading and describing papers that we did...

BucketListPapers 47/100: Confirmation of conformation

This is a great personal favourite because it illustrates a clear link between two worlds that I enjoy working in – quantum chemistry and...

#BucketListPapers 48/100: How do chemists actually improve molecules?

The basis of structure activity relationships (SAR) is identifying a well define chemical difference between two molecules and examining the difference in activity and...

BucketListPapers 49/100: First exploration of Random Forests in SAR modelling.

Artificial intelligence (AI) in life science is everywhere at the moment but those of us that have been around the block a while know...

BucketListPapers 50/100: Going Deep – it was bound to happen – Deep Neural Nets (DNN) in compound prediction.

    As a streaker flashed across the stage at the 1974 Oscars, the forever cheerful and charming co-host David Niven turned back to...