Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki−Miyaura Coupling In this provocative study from the University of Illinois and Allchemy Inc, the ability of machine learning methods to predict the optimal conditions for some Suzuki-Miayaura couplings has been tested and compared to simply the most popular methods according
I guess I am blessed, I only live 7 miles from work. Back in the days of working for large pharma I was never satisfied with my carbon footprint. We used to have a bus service from Bollington [Cheshire, UK] and would take that each day for two years, but with just 14 or so
We know many biotechs and pharmaceutical companies work with Enamine to discovery small molecule drugs. They have played a key role in Covid Moonshot. Here are recent interviews, and news reports, from key scientists at Enamine in Ukraine, and the wider Moonshot team. Ukraine War Hobbles Covid-Pill Project in Lab Near Front Lines Based in
Dr Ed Griffen has given an interview to The Medicine Maker about the effect of the current conflict in Ukraine on the Covid Moonshot project. https://themedicinemaker.com/discovery-development/we-want-to-return-to-the-lab-how-the-russian-invasion-has-disrupted-drug-discovery-in-ukraine
Leading compounds meet the criteria: The COVID Moonshot announced last week a significant milestone in its journey towards an open-science COVID antiviral: We have identified compounds meeting our criteria for progression to preclinical evaluation! The story so far is captured in the updated biorxiv preprint: Mpro is validated but... Mpro is validated as a target
In this study, researchers from Boston College develop and then apply a boronic acid with appended carbonyl warhead that can target lysine for covalent binding. Formation of an imine is first facilitated by the boronic acid and the resulting imine forms a stable but reversible B-N interaction. The effect of the whole is to create
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,
