In the course of our work towards an automated Structure Activity Relation (SAR) analysis system that’s intuitive for medicinal chemists to use, we needed to depict R-Groups on our web interface in an aligned manner. We use #OpenEyeScientific chemistry toolkits for our production servers as the speed, quality, and reliability is high. The challenge is
The January issue of J. Med. Chem is a bumper issue focussed on kinase inhibitors (January 27, 2022, Volume 65, Issue 2). Just about all of the papers are worthy of reading. It is likely you have already downloaded and seen it, but the review of small molecule kinase inhibitors looks to be the winner.
New version in Production - v1.7.4 A new version of MCPairs Online (v1.7.4) was implemented last week with changes to the backend processing of MyPairs submissions. A new design was used to handle large files of compounds through Direct Matched Pair finding and Permutative Matched Molecular Pair Analysis (P-MMPA). Change Log v1.7.4 Direct Matched Pairs
Novel Bacterial Topoisomerase Inhibitors: Identification of a Lead with In Vivo Efficacy against MRSA Yanran Lu, Sandip Vibhute, Linsen Li, Antony Okumu, Steven C. Ratigan, Sheri Nolan, Jonathan L. Papa, Chelsea A. Mann, Anthony English, Anna Chen, Justin T. Seffernick, Bryan Koci, Leonard R. Duncan, Brieanna Roth, Jason E. Cummings, Richard A. Slayden, Steffen Lindert,
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 the 'bang-up-to-date' medicinal chemistry. Click here to register. Click here to watch the latest video from the team... amazingly
MedChemica's Dr Ed Griffen talks about the challenge of data management in modern drug discovery programs. These days it is not just about a couple of hundred IC50s. Testing cascades are much longer and every compound has many more data points. In addition the process of tracking all the compound testing is significant and Covid
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
