In his latest contribution, Peter Ertl analyses the ChEMBL database to identify those ring systems that are most likely to be bioactive (< 10 µM against any target apart from hERG or CYP) alongside the background of other ring systems. When the ring systems are projected into two dimensions (via a clever adaptation of PCA
After last year's successful 'end-of-year' webinar on Covid Moonshot, the team are back to present the progress to the clinic so far. Register using the link below - it is Free! Dr Ed Griffen will present a bang-up-to-date medicinal chemistry update... https://us02web.zoom.us/meeting/register/tZEpfuyqqjgqE9dx_TSMZTdxH8BrJ4NgGMwB Here is latest video from the team... amazingly this was recorded back in
MedChemica's Dr Ed Griffen talks the challenge of data management in modern drug discovery programs. It is not just about a couple of hundred IC50s these days. Testing cascades are much longer, so ever compound has many more data points, but also there is the challenge of tracking the testing too. For Covid Moonshot this
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data Drug Discovery Today. 2021, 26, 4, 1040-1052. Introduced in last month’s newsletter, part 1 of this review by Bender and Cortes-Ciriano summarised the challenges associated with utilising AI effectively in drug discovery. Part 2 offers
How do you sort out a P450 inhibition problem? I had honestly forgotten about contributing to a book chapter, when the email came through that it was finally published. “Strategies to Mitigate CYP450 Inhibition” was co-written with Marcel de Groot and Sarah Skerratt several months ago. Of course, it went through editing and joining to
New recruits and new tools coming.... We would like to welcome to the MedChemica, two new starters to the software research and development team. They bring a wealth of computer science and computational chemistry expertise from their respective degrees. ‘Watch this space’, as it were, for new features and modules added to the MCPairs Online
ChEMBL29 - latest data... We have just completed our update of our core databases of med chem knowledge that runs at the heart of MCPairs Online. New compounds, data and assays have been added from the ChEMBL 29 database. There are nearly 9000 datasets and new rules for many of them. If you find a
Discovery of 6-[(3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor Barbara Czako and colleaugues, IACS (Institute for Applied Cancer Science), University of Texas MD Anderson Cancer Center, Houston J. Med. Chem. 2021, 64, 20, 15141–15169 Src homology 2 (SH2) domain-containing phosphatase 2 (SHP2) has been an interesting target for small molecule inhibitors for the