TeraShapeSearch: MedChemica’s Contribution to Ultra Fast Shape Searching Over the last thirty years using the shape and colour similarity of molecules has been an important tool in lead discovery chemistry. The overarching concept that molecules with similar shape and electronic profile will bind similarly to proteins is a foundational concept in medicinal chemistry and could
Discovery of SMD-6346: A Potent, Selective, and Orally Active SMARCA2 Degrader for Targeting SMARCA4-Deficient Human Cancers Biological signalling pathways are complex, overlapping and riddled with workarounds redundancy and failsafe mechanisms that frequently cause drug discovery campaigns (based on perfectly good hypotheses) to fail. This is one of the major reasons why many oncology projects in
MCPairs v1.12 Online - Released today - An end to "data wrangling"? The latest update has gone live today - nothing to do, your browser should automatically pull the latest version. An advantage of MCPairs Online is the joy of web based applications, no software to install or perform updates. So what has changed in
Success In Finding SAR For Seizure Inducing Compounds Seizures caused by central nervous system (CNS) toxicity is one of the most serious issues in drug development, leading to project delays and terminations. Approaches to reducing these risks would be very welcome. Although these CNS risks can be identified in animal studies, it is highly desirable
What is in a structure? Cell Permeability and Solubility of Series of Macrocycles and Linear Matched Pairs There is a growing list of drugs and clinical candidates for previously-thought “undruggable” targets, demonstrating how new technologies, new modalities and, simply, new approaches to a problem can reveal the solution. The value of “fresh eyes”
Overrepresentation Bias Leads to Performance Overestimation in Blood−Brain Barrier Permeability Prediction Models: Characterization and Mitigation My eye was drawn directly to the title of this paper and I was not disappointed. Before reading, it had already brought up memories from 20 years ago when I worked in large pharma as a medicinal chemist. I
Spiro-Azetidine Oxindoles as Long-Acting Injectables for Pre-Exposure Prophylaxis against Respiratory Syncytial Virus Infections J. Med. Chem. 2024, 67, 10986 Long-acting injectable (LAI) drugs, which you would expect to display efficacious plasma levels over a period of several months from 1-2 doses, have seen interest lately in numerous fields.[doi.org/10.1016/j.ebiom.2023.104764, doi.org/10.10…
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE J. Chem. Inf. Model. 2026, 66, 11, 6429–6452 Computational binding affinity calculations comprise an important and increasingly accessible component of small molecule drug discovery; transparent assessment of tool performance at scale is therefore essential for practitioners and developers ali…
We Are Hiring MedChemica's primary software is the online application MCPairs, which uses science and methodology developed by the directors to design new drugs to treat serious diseases. We are in our 14th year of licensing this web based application to large pharmaceutical companies, biotechs and academic groups. MedChemica has a track record of
An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular Simulations This article reports software that generates confidence metrics for physics-based simulations and derived numerical predictions. The described tools complement recent welcome progress in molecular dynamics (MD) based affinity prediction, such as OpenFE. Specifically, the presented “slow-…
Structure-Guided Discovery of Selective Polo-Like Kinase 3 inhibitors ACS Med. Chem. Lett. 2026 Kinases are key catalysts that facilitate the phosphorylation of substrate proteins involved in chemical signalling cascades for every manner of cellular function, from cell division and genome regulation to metabolism and cell death. Typically, a kinase will first extract phosphate
The release of OpenBind's first public data set The UK-led OpenBind project has reached a key milestone. Dr. Ed Griffen at Diamond Light Source. Credit: Stuart March-DNDi The first public dataset and AI prediction model has been released, marking an important step forward in the use of artificial intelligence for developing new
The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling Reading this perspective is a humbling reminder that decades of progress in computational chemistry and molecular modelling has been underpinned by collaboration and permissive open source software licences. The authors present The Open Molecular Software Foundation (OMSF)
