From PhD to Drug Hunter By Dr Jess Stacey When I first arrived at MedChemica, I was given the task to create a new tool that makes small changes to a molecule's core, whilst ensuring suggestions are realistic and synthetically tractable. This scaffold hoping tool become known as CoreDesign®, see Figure 1. At the time
Boosting Protein−Ligand Binding Pose Prediction and Virtual Screening Based on Residue−Atom Distance Likelihood Potential and Graph Transformer J. Med. Chem. 2022, 65, 10691−10706 We have an interest in MedChemica in following developments in virtual screening. The paradigm of protein sequence identification, computer folding to yield a 3D structure, pocket identification, then virtual screening yielding small
Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306 This med chem paper is an excellent write up of a candidate drug discovery, starting with the screening hit. It is remarkable, as a small deck of 560 kinase inhibitors were screened at the start, and this only yielded a couple of hits. One of
Not Burning Enough Calories: An odd thing has happened, well not that odd really. I wrote recently about the joy of Green Commuting. Last month we moved office to the centre of Macclesfield, which is so much closer to where I live. So what is odd? It mush be easier to Green commute now –
Bicycle Race - By Queen (given a bit of an updated for summer 2022 by Al Dossetter) Bicycles, bicycles, bicycles We want to ride our bicycles, bicycles, bicycles We want to ride our bicycles We want to ride our bikes We want to ride our bicycles We want to ride it where we like You
There be Rings in them Drugs This month, we choose to highlight a paper published by researchers at UCB in which cheminformatics techniques were utilised to provide a detailed analysis of the ring systems present in drug and clinical trial compounds. Using a virtual fragmentation technique on drug and clinical trial compound libraries, the authors
Life after a PhD By Dr Lauren Reid When I joined MedChemica in 2020, I had recently completed a PhD in computational chemistry, in which I had focused on molecular dynamics simulations. Joining a cheminformatics company was a chance for me to branch out into a different area of computational chemistry. I was excited to
Glioblastoma: Current Status, Emerging Targets, and Recent Advances I am picking this paper as a personal choice. A friend, Peter recently died from a brain tumour, and took his disease, and treatment with amazing stoicism. We thought for a couple of month he was in the clear, but the tumours returned and non of the
MedChemica on the Move. Here it is The Motorworks in the centre of Macclesfields - only 5 minutes walk from the train station. We have been expanding for the last 2 years so need a bigger office. Our employees wanted a greener commute, so the centre of Macclesfield made sense. Everyone has an improved route
MCPairs v1.8 release is automatically available to all users: MCPairs version 1.8 went live last weekend. All Online users are upgraded to the new platform, and all new tools are available to everyone. There is a small change in look and feel (the "Pizza Wheels" have been revamped, for example) but just about everything is
