BucketListPapers 51/100: Neural Networks – back where it began

Our previous entry talked about the current theme of using deep neural networks, however it’s worth remembering that the field has been here before. ...

BucketListPapers 52/100: Structural alerts for Mutagenicity – a must for every compound designer.

We feature here, as the bucket list paper, one of first papers to publish in this key area by John Ashby, but in fact...

BucketListPapers 53/100: The rise and rise of Fragment Based Drug Discovery (FBDD)

http://www.rcsb.org/3d-view/1YSG FBDD is now an established methods of drug discovery having resulted in drugs delivered to patients and multiple compounds in clinical trials.  For...

BucketListPapers 54/100: The biggest screening libraries ever made: DELs

The last post concerned fragment libraries – round built on the philosophy “small fragments can represent massive libraries” at the other end of the...

BucketListPapers 55/100: Methyl, Ethyl, Futile – We have all said it…

We distinctly remember when this paper came out, and it was not long after that the phrase entered the common lexicon of the medicinal...

BucketListPapers 56/100: How have acids and bases faired in drug discovery?

“It is fairly common for drugs to be classified as weak acids or bases or perhaps more accurately as acids, bases, neutral, or zwitterionic.”...

BucketListPapers 57/100: Are we as smart and consistent as we think we are?

These two papers should really make you think. First, in 2004 Pharmacia, submitted lists of compounds to their medicinal chemists to select as part...

BucketListPapers 58/100: Time for some Skepticism!

“Although the development of computational models to aid drug discovery has become an integral part of pharmaceutical research, the application of these models often...

BucketListPapers 59/100: How can computational chemists make real impact in drug discovery?

In this report from 2006, Martin assesses how computational chemists can positively impact drug hunting projects by forming close collaborations with medicinal chemists. The...

BucketListPapers 60/100: The General Solubility Equation.

Compound solubility is one of the key physicochemical properties that is essential to optimise for drug formulation and systemic absorption. While there are several...