About Al Dossetter

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So far Al Dossetter has created 40 blog entries.

Comp. Chem. Paper of the Month – April 2023


Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules For this month’s computational chemistry paper of the month, we have chosen to highlight Jazzy, a python package to calculate the strengths of hydrogen-bonds. As we all know the importance of hydrogen bond donors and acceptors in the drug discovery process. Within

Comp. Chem. Paper of the Month – April 20232023-04-14T14:31:20+00:00

Med Chem – Paper of the Month – Apr 2023


Discovery of the Potent and Selective MC4R Antagonist PF-07258669 for the Potential Treatment of Appetite Loss In this Drug Annotation, the discovery of an antagonist of the melanocortin-4 receptor (MC4R) and clinical candidate: PF-07258669 is described. MC4R signalling is responsible for the regulation of food intake via the suppression of appetite. Inhibition of this target

Med Chem – Paper of the Month – Apr 20232023-04-18T12:35:49+00:00

MCPairs v1.9 release, featuring CoreDesign®


MCPairs v1.9 release is automatically available to all users: MCPairs version 1.9 went live last weekend. All Online users are upgraded to the new platform, and all new tools are available to everyone. On logging on you will notice the change in the layout of the dashboard as CoreDesign® has been added. This joins RuleDesign®

MCPairs v1.9 release, featuring CoreDesign®2023-02-23T16:07:32+00:00

Med Chem. Paper of the Month – Feb 2023


Med Chem Paper of the Month – Jan/Feb 2023 This paper is a fine exhibition of multi-parameter optimisation that resulted in the candidate drug: MK-8189, currently undergoing phase II clinical trials for the treatment of schizophrenia. Discovery of MK-8189, a Highly Potent and Selective PDE10A Inhibitor for the Treatment of Schizophrenia   Schizophrenia is a debilitating

Med Chem. Paper of the Month – Feb 20232023-02-22T15:19:52+00:00

Comp. Chem. Paper of the Month – Dec 2022


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


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


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


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)


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


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
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