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…
Combining deep learning with multi-parameter optimisation to predict compounds with selective activity against a broadleaf weed species
Introduction The emergence of resistance and increased stringency of regulatory requirements have created a need for new agrochemicals. The long…
Open-source drug discovery software: It’s free, right?
When are open-source drug discovery solutions a good fit? We should first clarify that when we’re speaking about open-source tools,…
How do StarDrop and LiveDesign compare?
No glove fits every hand perfectly—and it’s the same with software tools. There’s no one-size-fits-all solution when it comes to…
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…
Will AI replace chemists?
ChatGPT can be great for the basics, but cannot replace expert human knowledge I’m going to quickly discount the most…
How can categorical models provide value in supporting compound prioritisation?
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
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 much do AI drug discovery platforms cost?
Which AI platform do you need? The first thing you’ll need to do is decide what you need to achieve…
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…
How do I know if Optibrium’s predictive models work?
Data curation for model building A model can only be as good as the data it has been trained on.…
How can I model large molecules like macrocycles?
What comprises large molecules? When we talk about “large molecules,” we often think of biologics like monoclonal antibodies, proteins, and…
