Why does conformational flexibility matter in drug design?
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
The QuanSA method To define a ‘pocket field’, an initial alignment of all training molecules is constructed and function parameters…
What is the similarity principle? The similarity principle is one of the key concepts in drug design. It implies that…
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
Introduction Using the integrated set of computational methods within the BioPharmics™ Platform, macrocycles can be effectively modelled for lead optimisation.…
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
What value does AI offer in drug discovery? The potential is huge: To learn more about the value we’re seeing…
When evaluating any new technology, it is important to establish how you will validate whether it will deliver a return…
Imagine you’re trying to find the correct key to unlock a treasure box, but there are billions of keys to…
What is Derek Nexus? Developed by Lhasa Limited, Derek Nexus is an expert-knowledge based system that draws on over 40…
To guide drug design, it’s important to understand the likely ADME and physicochemical properties of your compounds at an early…
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
What are StarDrop and Semeta? Semeta is a tailored platform for DMPK scientists. It enables users to address key challenges…
Why focus on cytochrome P450 enzymes? CYPs are a ubiquitous superfamily of heme-containing monooxygenases responsible for approximately 70–80% of observed…
StarDrop — A Swiss Army knife for drug discovery It’s designed to fit right in with the other tools you…
Develop advanced MPO strategies and target the right compounds, faster.
We’re diving back into our favourite subject: multi-parameter optimisation.
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
How number of users affect drug discovery software costs The number of people who need access to the platform is…