BucketListPapers 11/100 : Heroic tabulation of LogP data enables first calculations

In compound design, and particularly drug design, the concept of lipophilicity is key. A measured partition co-efficient between water and octanol serves as a...

BucketListPapers 12/100 : Fast TPSA calculation – another step forward in computer prediction

Optimising compound absorption through cell membranes is often an issue in drug discovery. A major improvement can be breakthrough moment in drug discovery. Absorption...

BucketListPapers 13/100 : Thornbar – Isosterism a key concept in molecular design.

In molecular design we often refer to key ‘groups’ in our current best molecules and their effects. The concept of an isostere is a...

BucketListPapers 14/100 : A Medicinal Chemist’s Guide to Molecular Interactions – a must read.

Bissantz, Kuhn and Stahl produced a comprehensive guide to molecular interaction of molecules in biological systems. A must read for all medicinal and agrochemical...

BucketListPapers 15/100 : Intramolecular H-Bonding in Medicinal Chemistry

It can be argued that BucketListPapers should be pointing out the “must read papers” from the literature. Kuhn, Mohr and Stahl do it again...

BucketListPapers 16/100 : How to get better Bioavailability?

The combinatorial chemistry and HTS boom of the 1990’s led to some shocking compounds being put into development.  Analysis of their failure identified pharmacokinetics...

BucketListPapers 17/100 : How to read a paper?

Any paper that starts with: "It usually comes as a surprise to students to learn that some (perhaps most) published articles belong in the...

BucketListPapers 18/100 : Topliss Tree, the original fast compound design method

“Utilization of Operational Schemes for Analog Synthesis in Drug Design“ Although Hansch and Leo had demonstrated the value of analysing compound potency using steric...

BucketListPapers 19/100 : Topliss addresses Bioavailability

Having addressed potency issues in 1972, John Topliss’s contribution to understanding bioavailability is also a classic. Bioavailability is a highly complex property covering absorption,...

BucketListPapers 20/100: PAINS and Phantom PAINS

The advent of high throughput screening brought a new problem for the medicinal chemist: false positives. These are compounds that appear active in an...