BucketListPapers 1/100 : The First Hint that Lipophilicity might be important….

Our first BucketListPaper is from 1899 and introduced the idea that the activity of anesthetics might correlate with  lipophilicity (as measured by partition into...

BucketListPapers 2/100 – Free / Wilson asks “have we made the best combination of substituents yet?”

In this paper Free and Wilson analyse the variation in biological activity caused by substituents at various positions in a series of molecules.  They...

BucketListPapers 3/100 : Hansch – Bringing Molecular Descriptors together

Various scientists had been gathering experimental data from which to extract descriptors that could be used to rationalise electronic (sigma values), size (molar refraction,...

BucketListPapers 4/100 : Optimising pKa – The kernel of an idea about molecular interactions

The sulphonamides exert their bacteriostatic effect by competing with p-aminobenzoic acid.  To gain a deeper understanding of the structure-activity relationship, the activity and pKa...

BucketListPapers 5/100 : Lipinski – At number 5 The Rule of 5.

What else could be at number 5? In this article, the authors consider the properties that influence the solubility and permeability of drugs. This...

BucketListPapers 6/100 : Standard Precision Glide (SP) – a step change in docking technology.

The paper presented an advance in docking technology that has been at the heart of Schrödinger’s software suite since. Standard Precision Glide (SP) is...

BucketListPapers 7/100 : Hagmann – Fluorine in MedChem

This survey of the impact of fluorine on medicinal chemistry highlights that fluorinated molecules have accounted for about 5-15 % of approved drugs over...

BucketListPapers 8/100 : Roughley and Jordan – The MedChem Toolbox – What’s in yours?

The authors surveyed the publications in three medicinal chemistry journals in 2008 covering 139 papers describing the synthesis of 3566 compounds and employing 7315...

BucketListPapers 9/100 : Novartis and NextMove: Big Data having patents for breakfast

Five years after Roughley and Jordan’s seminal approach looking at medicinal chemists preferred reactions by hand, the folks at NextMove and Novartis used automated...

BucketListPapers 10/100 : Just how do you store molecules in a computer efficiently?

At the heart of handling chemical information within computers are methods to store complex structures accurately, uniquely and in a searchable manner. This early...