I have spent some intense months devoted to writing several chapters for a future book entitled ‘Optimizing Structure-Based Drug Discovery’. The project is ongoing and will probably be published sometime in 2018. by J. Wiley. However, the momentum was derailed by some urgent health issues in the family and I could not devote as much time as I would have liked on research: first things first!

However, I am happy to report that there are two items of interest for readers following the exploration of the use of Ligand Efficiency Indices in Drug Discovery.

1. A chapter in a book entitled ‘Software and Techniques for Bio-Molecular Modeling’ edited by Dr. Azat Mukhametov and published by the Austin Publishing Group. This book is an interesting new addition to the references of techniques, concepts and software in molecular modeling for drug discovery. Chapter 2 describes the latest developments on the AtlasCBS concept, in particular the use of KNIME workflows to produce atlas-like plots and planes using simple KNIME modules. The entire text of the book, courtesy of the Austin Publishing Group can be found within the AtlasCBS article.

 

 

2. An editorial in Drug Discovery Today, entitled ‘Are SAR tables obsolete’ was published recently (Dec. 16.2016) on line questioning the utility of that icon of Medicinal Chemistry papers, ‘The SAR table’. The argument is made that currently, with all the knowledge available regarding the physicochemical properties of the compounds discussed in medicinal chemistry papers, it might be better to condense this information in some kind of 2D-diagram. The full text of the Efficiency-Based Drug Discovery page.