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…
Physical model induction with QuanSA™: Affinity prediction that is synergistic with simulation-based methods
The QuanSA method To define a ‘pocket field’, an initial alignment of all training molecules is constructed and function parameters…
How do I assess similarities between molecules?
What is the similarity principle? The similarity principle is one of the key concepts in drug design. It implies that…
Rapid AI generation of optimised compound designs, guided by user interaction
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…
Macrocyclic peptide optimisation: Integrating computational approaches with biophysical data
Introduction Using the integrated set of computational methods within the BioPharmics™ Platform, macrocycles can be effectively modelled for lead optimisation.…
How much does 3D molecular modelling software cost?
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
What are the best AI drug discovery software platforms?
What value does AI offer in drug discovery? The potential is huge: To learn more about the value we’re seeing…
Maximising the ROI of AI – A comprehensive evaluation of Cerella for drug discovery success
When evaluating any new technology, it is important to establish how you will validate whether it will deliver a return…
How is AI transforming drug discovery chemistry?
Imagine you’re trying to find the correct key to unlock a treasure box, but there are billions of keys to…
Derek Nexus for toxicity prediction – What package is right for me?
What is Derek Nexus? Developed by Lhasa Limited, Derek Nexus is an expert-knowledge based system that draws on over 40…
How to build a better QSAR model
To guide drug design, it’s important to understand the likely ADME and physicochemical properties of your compounds at an early…
Which ADMET properties are important for me to predict?
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
How does StarDrop compare to Semeta?
What are StarDrop and Semeta? Semeta is a tailored platform for DMPK scientists. It enables users to address key challenges…
What’s the importance of cytochrome P450 metabolism?
Why focus on cytochrome P450 enzymes? CYPs are a ubiquitous superfamily of heme-containing monooxygenases responsible for approximately 70–80% of observed…
What other software does StarDrop integrate with?
StarDrop — A Swiss Army knife for drug discovery It’s designed to fit right in with the other tools you…
Mastering multi-parameter optimisation
Develop advanced MPO strategies and target the right compounds, faster.
We’re diving back into our favourite subject: multi-parameter optimisation.
How can I make the most of my predictive models for drug discovery?
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
How much does drug discovery software cost?
How number of users affect drug discovery software costs The number of people who need access to the platform is…
