Comp. Chem. Paper of the Month – Feb 2023

2023-02-22T15:19:14+00:00

    A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds   Current Topics in Medicinal Chemistry, 2023, 23, 3-16   For this month’s computational chemistry paper of the month, we have chosen to highlight a recent review of the computational approaches used to identify inhibitors of

Comp. Chem. Paper of the Month – Feb 20232023-02-22T15:19:14+00:00

Beyond Rule of Five – A MedChemica Review

2023-04-13T14:49:12+00:00

Recent bRo5 publications Figure 1: Picture summarising the limitations of obeying the Ro5 and the versatility obtained by going beyond (www.sciencedirect.com/science/article/abs/pii/S1367593117300480?via%3Dihub). Cast our minds back... It’s been more than 25 years since a Pfizer chemist: Christopher Lipinski, published1 his influential analysis of the calculated physical properties of a set of candidate drugs, leading to the well-known

Beyond Rule of Five – A MedChemica Review2023-04-13T14:49:12+00:00

Comp. Chem. Paper of the Month – Dec 2022

2023-02-13T13:16:45+00:00

Exposing the Limitations of Molecular Machine Learning with Activity Cliffs J. Chem. Inf. Model. 2022, 62, 5938−5951 The title of this paper pulled in my attention immediately. The authors performed a comprehensive study of the ability of ML and DL to predict the larger drops in potency that can occur with small structural changes. Activity

Comp. Chem. Paper of the Month – Dec 20222023-02-13T13:16:45+00:00

Med Chem Paper of the Month – Dec 2022

2022-12-21T09:58:43+00:00

Design and Structural Optimization of Orally Bioavailable SOS1 Inhibitors for the Treatment of KRAS-Driven Carcinoma J. Med. Chem. 2022, 65, 15856−15877 This is a biased pick – we wrote a review on SOS1 inhibitors a year or so ago – so there you go [https://doi.org/10.1080/13543776.2021.1952984]. At the start of my career the pharma company I

Med Chem Paper of the Month – Dec 20222022-12-21T09:58:43+00:00

Med Chem Paper of the Month – Sept 2022

2022-09-27T15:06:34+00:00

Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors This month’s paper is an excellent piece of work from our friends at Genentech. It is noteworthy and commendable of the authors to publish this work, as the project did not produce a candidate drug. The authors describe the compounds and SAR to aid

Med Chem Paper of the Month – Sept 20222022-09-27T15:06:34+00:00

Direct SARkush – Light touch Graphics User Interface

2022-08-18T10:26:23+00:00

Available Immediately - Direct SARkush We have added a lightweight GUI interface to MCPairs Online, that is immediately available to all users. This front end is similar to MyPairs and the input files are the same type. For comp.chem. the mcpcli route is still available, but this method provides is useful for those who are

Direct SARkush – Light touch Graphics User Interface2022-08-18T10:26:23+00:00

The journey to CoreDesign(R)

2022-08-18T10:07:26+00:00

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

The journey to CoreDesign(R)2022-08-18T10:07:26+00:00

Comp. Chem. Paper of the Month – August 2022

2022-08-18T09:44:31+00:00

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

Comp. Chem. Paper of the Month – August 20222022-08-18T09:44:31+00:00

Med Chem Paper of the Month – August 2022

2022-08-18T09:33:59+00:00

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

Med Chem Paper of the Month – August 20222022-08-18T09:33:59+00:00

How is the Green Commuting going?

2022-08-16T12:15:28+00:00

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 –

How is the Green Commuting going?2022-08-16T12:15:28+00:00
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