Enhanced ADME predictions : New and improved models in StarDrop 8
All models are available in StarDrop’s ADME QSAR module: pKa– Most acidic pKa– Most basic pKa– All pKa valueslogP (Octanol/Water)logD7.4 (Octanol/buffer…
Counting what counts: Structural descriptors in StarDrop
In medicinal chemistry, it’s often the little things, like the subtle changes in a molecule’s structure, that make the difference.…
Real-time collaboration for molecule design: Why medicinal chemists need more than just shared documents
Imagine if everyone on your team could stay in sync with the latest compounds and data, working with the same…
xGen™: Fitting of complex ligand conformational ensembles to X-ray electron density maps
Conventional ligand fitting and refinement in X-ray electron density maps relies on single conformers and B-factors, that often yields ligands…
Pushing the limits of QSAR modelling
Probably the most common use of machine learning (ML) in drug discovery is QSAR modelling, where we predict the properties…
Improving predictions of molecular properties with graph featurisation and heterogeneous ensemble models
Abstract We explore a “best-of-both” approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network…
What information do I need to justify my drug discovery software renewal?
Justifying software renewal requires more than highlighting features; you need quantifiable ROI data that resonates with budget holders. Whether it’s…
What training and support can I expect as a StarDrop customer?
Set up for success with hands-on training sessions We start with dedicated training sessions where you and your team get…
How does your feedback shape new StarDrop features?
In the fast-paced world of drug discovery, your time is precious. You’re under pressure to design better compounds, do it…
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…
Desktop vs cloud-based StarDrop: Which deployment option is right for me?
Desktop StarDrop Desktop StarDrop runs directly on your local Windows or Mac systems, operating within your existing IT infrastructure. For…
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…
How can I predict toxicity in drug discovery?
The importance of predicting toxicity early in drug development Highlighting safety and toxicity early in the drug development process is…
Why don’t my QSAR models work?
Why QSAR models matter in drug discovery Before we start troubleshooting, let’s remember why we build and run these models…
Leveraging structure-based and ligand-based techniques in drug discovery
In our recent article in Innovations in Pharmaceutical Technology, we explore the principles, techniques, and applications of structure-based and ligand-based…
Predicting selective herbicide activity with machine learning
The agrochemical industry is facing growing challenges around resistance, stringent regulations, and pressures to reduce the time and cost of…
AI is not magic: A scientist’s guide to cutting through the hype
Ground truth matters more than algorithm hype In drug discovery, we deal in imperfect data. Assays are noisy. Endpoints are…
Does AI remove bias in drug discovery?
Like all humans, drug discovery scientists suffer from inherent biases that influence our decision making. Our intuition can sometimes be…
