BucketListPapers 21/100: What effect on potency do different functional groups have?

Peter Andrews strength of functional groups analysis Functional Group Contributions to Drug-Receptor Interactions J. Med. Chem. (1984), 27, 1648-1657 On the path from traditional...

BucketListPapers 22/100: How potent can a compound be?

In the same theme of benchmarking compounds, the question what is the most potent you should expect a compound to be was addressed by...

BucketListPapers 23/100: A foundation for fragment-based screening

Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery. Hann, Leach and Harper J . Chem. Inf. Comput. Sci....

BucketListPapers 24/100: Stop relying on the same flat chemistry to make molecules

Escape from Flatland. Lovering, Bikker and Humblet. J. Med. Chem.2009, 52, 6752-6756 The authors surveyed all of the compounds with MW<1000 disclosed since 1980...

BucketListPapers 25/100: Going too far in flatland

Escape from flatland 2: complexity and promiscuity. Lovering.  Med. Chem. Commun., 2013,4, 515-519 There are certain papers in this set that we believe everyone...

BucketListPapers 26/100: Inflating your analysis 1: Don’t confuse statistical significance with relevance to drug discovery and don’t hide variation

Inflation of correlation in the pursuit of drug-likeness. Kenny and Montanari. Kenny, P.W. & Montanari, C.A.  J Comput Aided Mol Des (2013) 27: 1....

BucketListPapers 27/100: Inflating your analysis 2: Don’t just fish for descriptors until you find ones that correlate.

An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression. Salt, Ajmani, Crichton and Livingstone. J. Chem. Inf. Model.(2007),...

BucketListPapers 28/100: The astonishing diversity of metabolic pathways and outcomes.

  A Comprehensive Listing of Bioactivation Pathways of Organic Functional Groups. Kalgutkar et al.  Current Drug Metabolism (2005), 6, 161-225. Detailed studies of the...

BucketListPapers 29/100: A great research chemist knows the history of their discipline; start here with cheminformatics.

“Not only is cheminformatics a vast discipline but it is also a long-established one in that many of the seminal papers in the field...

BucketListPapers 30/100: Is this putative binding site “druggable” by a small molecule?

A critical question in early phase drug discovery is the concept of ‘druggability’. The earlier we can identify those protein targets that have a...