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…
The importance of predicting toxicity early in drug development Highlighting safety and toxicity early in the drug development process is…
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…
Data curation for model building A model can only be as good as the data it has been trained on.…
Why focus on cytochrome P450 enzymes? CYPs are a ubiquitous superfamily of heme-containing monooxygenases responsible for approximately 70–80% of observed…
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
Discover which metabolite prediction software is best for your needs in this comprehensive guide from Optibrium. Compare top tools like Meteor Nexus, MetaSite, and StarDrop to make informed decisions for drug metabolism prediction
How number of users affect drug discovery software costs The number of people who need access to the platform is…
Peer-reviewed study published in Xenobiotica describes an innovative new method that predicts the routes and products of Phase I and II metabolism with high sensitivity and greater precision than
other approaches
In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic therapeutic, which has a known liability due to rapid metabolism by CYP3A4.
Interpreting metabolite-ID experiments; determining the right species for animal studies; providing optimisation suggestions for your medicinal chemistry colleagues to overcome…
Watch Optibrium CEO Matt Segall and Principal Scientist Mario Öeren as they explore groundbreaking new quantum mechanics and machine learning models which go beyond P450s and provide insights on a broad range of enzymes involved in drug metabolism.
Introduction Predicting sites of metabolism (SoM) enable chemists to be more efficient in optimising the structure of new chemical entities…
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
Backed by six years’ research, the new StarDrop Metabolism module combines quantum mechanics and machine learning to better predict the metabolic fate of drug candidates.
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
The Metabolism module enables you to accurately predict the major metabolic routes, sites, products and lability of Phase I and…
This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms…
This article describes the underlying methods, validation and example applications of the most recent models of Cytochrome P450 metabolism in…