BucketListPapers 61/100: How molecular shape modelling can aid drug discovery.

This perspective provides a detailed description of the ways in which molecular shape is modelled and utilised to enhance drug discovery. The authors address...

BucketListPapers 62/100: The influence of intrinsic dihedral energetics in small molecule and ligand crystal structure poses

Comprehensive Assessment of Torsional Strain in Crystal Structures In optimising the potency of a small molecule drug lead, a key objective is to refine...

BucketListPapers 63/100: Relating chemical properties to outcomes in early pre-clinical toxicology studies… and a missing conclusion?

In early drug development, candidate compounds undergo testing in in-vivo animal safety models. The results of these are usually written up in text documents,...

BucketListPapers 64/100: Lipophilic candidate drugs tend to be discontinued.

The first of these two papers, examining the physical chemical properties of drugs and the in-vivo and clinical outcomes, caused a stir when first...

BucketListPapers 65/100: Another invaluable list for your med chem knapsack.

We send this reference out to our clients and contacts more than any other paper. It describes the rationale, strategies and methodologies for in...

BucketListPapers 66/100: The first case study – Celecoxib – introducing a metabolically labile group to control half-life.

Selecting drug discovery case studies for the BucketList Here starts a set of drug discovery ‘case studies’; selected papers that describes the research that...

BucketListPapers 67/100: From HTS hit to candiate drug.

Cystic fibrosis (CF) is a lethal genetic disease that affects approximately 70000 patients worldwide. The story of the discovery of Ivacaftor starts with a...

BucketListPapers 68/100: Indinavir – optimising by structure based design

It is perhaps not surprising that we have chosen three anti-HIV drug discovery projects. The failure to find a vaccine for HIV, in the...

BucketListPapers 69/100: Raltegravir: Optimising cellular activity due to blood protein binding.

HIV-Integrase was also discovered as another method of disrupting viral replication in host cells. Merck were working on multiple viral targets and had quality...

BucketListPapers 70/100: Overcoming a hERG inhibition problem.

The GPCR receptors CCR5 and CCR4 are recognised on the surface of host T-cells by HIV virus particles. It was found that a group...