Science and Engineering
Flare V7: What's new for ligand-based and structure-based drug designers?
Earlier this month, our Principal Application Scientists, Stuart Firth-Clark, and Nathan Kidley led an exclusive online webinar, focused on guiding attendees through the new structure-based functionality (such as GCNCMC in dynamics/FEP; ensemble covalent docking) and ligand-based functi...
Spark™ delivers a broader range of accessible chemistries than ever before with the addition of SureChEMBL fragment databases
New and updated fragment databases from ChEMBL and SureChEMBL are now available in Spark. This new release of databases significantly expands the available chemistry to Spark users by including the latest compounds from scientific literature, as well as previously unseen compounds from ...
Efficiently define complex atom picks for analysis and visualization of your protein-ligand systems
Understanding ligand-protein interactions through visualization is an essential part of scientific reasoning and is a crucial decision-making process that computational and medicinal chemists routinely use. Therefore, scientists need handy tools that can quickly and efficiently perform ...
Gain insights into membrane protein complexes using Molecular Dynamics simulations in Flare™
Running Molecular Dynamics (MD) calculations with membrane proteins is one of the new features recently introduced within Flare. Not only do membrane proteins play a key role in a cell’s biology, but around 20% of the human genome code for them and with regards to therapeutic targets th...
Nitrite screening in the Pharmaceutical Industry: The Power of the ATNA System
In the world of pharmaceutical manufacturing and quality assurance, nitrites have been identified as a considerable concern. With the requirements to complete risk assessments for product lines for the risk of nitrosamine contamination. These chemical compounds have been identifie...
Exploring the Differences: Manual vs. Automated Challenge Chemical Introduction in Permeation Testing
In the world of permeation testing, the choice between manual and automated challenge chemical introduction can significantly impact the efficiency and automation capabilities of the testing process. This article will delve into the key differences between these two approaches and highl...
Automated Apparent Total Nitrosamine Analysis for the Carbon Capture Industry
Absorption, or carbon scrubbing, with amines is the most widely used commercial system for the removal of carbon dioxide (CO2) from the exhaust of chemical plants, biomass plants or from burning fossil fuels. Carbon capture is seen as one of the main ways to reduce CO2 to net zero...
Spinout develops open-source software for the pharmaceutical industry
A group of university research scientists has formed a startup to adapt open-source academic chemical software for use in the pharmaceutical industry. ...
TTP are moving to their all-new ‘TTP Campus’ in April
The Technology Partnership (TTP) are getting ready to move into a new technology campus, a fantastic bespoke facility designed with a clear vision, to create a premium space which can support our people and our clients as we develop and deliver the very best technology solutions. ...
More than four million people in the UK have used Generative AI for work
Deloitte’s annual survey of the UK’s digital behaviours looked at Generative AI for the first time. ...