Practical Fragments

The goal of lead optimization is to improve the properties of a molecule such that it can become a drug or a chemical probe . Early in a pro...

Last week we highlighted how NMR-based fragment screening was able to identify cryptic pockets on a small protein. Experimental methods are...

Back in 2009 we highlighted a paper, “Escape from flatland,” suggesting that molecules with higher fractions of sp 3 -hybridized (ie, non-a...

Exactly 17 years ago, I  highlighted a paper from Brian Shoichet’s lab in which he hypothesized that only tiny regions of chemical space ar...

Last week some 875 people attended the CHI Drug Discovery Chemistry ( DDC ) meeting in San Diego. I can’t do justice to the 40 or so present...

Last year we highlighted an example of crystallographic screening of crude reaction mixtures to find inhibitors against the oncology target...

Turning and turning in the widening gyre The falcon cannot hear the falconer…   In our small, annual counterweight to Yeats’ “ mere a...

The CHI Discovery on Target ( DoT ) meeting was held last week in Boston. More than 850 people from 24 countries attended, 75% from industry...

Accurately and reliably predicting fragment binding modes would be preferrable to doing messy, expensive, and sometimes tedious experimental...

Last week we highlighted work suggesting that small molecule binding sites in RNA are most likely to be found in complex structures. A new ...

Most drugs bind to proteins, but RNA provides many interesting targets. Unfortunately, finding drug-like small molecules that bind to RNA is...

Last week we highlighted a protein-detected NMR method that does not require expensive and sometimes difficult isotopic labeling of protein...

The twin rise of make-on-demand libraries and speedy in silico docking has supercharged fragment screening and optimization: we’ve written p...

Long winter is here in the global north, with its dim days and gaping nights. As is tradition , Practical Fragments looks back on the year ...