Information rich SAR plots
This short video illustrates how to create information rich SAR plots, including pie charts, histograms, scatter plots, radar plots, etc.…
Tools for arranging cards in StarDrop
This short video gives an introduction to the tools provided by StarDrop’s Card View that help you to arrange cards…
Matched pairs neighbourhood analysis
This short video gives an introduction to the Matched Pairs Neighbourhood tool in StarDrop’s Card View. If you are interested…
Introduction to matched series analysis
This short movie gives an introduction to StarDrop’s Matched Series Analysis which is part of the Nova module which searches databases of…
Matched molecular pair analysis
This short video gives an introduction to the Matched Molecular Pair Analysis tool in StarDrop and how you can interact…
Activity neighbourhoods
This short video gives an introduction to the Activity Neighbourhood analysis tool in StarDrop’s Card View.
Beyond profiling: using ADMET models to guide decisions
Summary The main use of ADMET models, whether in silico or in vitro,tends to be molecule ‘profiling’; identifying compounds which are expected to…
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
Gaussian processes for classification: QSAR modeling of ADMET and target activity
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
Overcoming psychological barriers to good discovery decisions
Summary This article explores the psychological barriers and risks of cognitive biases to R&D decision-making. It contrasts current practice with…
Preprint: considering the impact of ‘drug-like’ properties on the chance of success
Summary There are many different definitions of ‘drug-like’, with rules proposed based on property trends seen in successful drugs. In…
Breaking free from chemical spreadsheets
This article explores the benefits of a more intuitive and flexible approach to viewing and interacting with drug discovery data,…
Addressing toxicity risk when designing and selecting compounds in early drug discovery
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
Predicting routes of Phase I and II metabolism based on quantum mechanics and machine learning
This peer-reviewed paper in Xenobiotica describes a new method to determine the most likely experimentally-observed routes of metabolism and metabolites based on our WhichP450™, regioselectivity and new WhichEnzyme™ model.
Predicting regioselectivity of cytosolic SULT metabolism for drugs
This paper describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs).
Predicting regioselectivity of AO, CYP, FMO and UGT metabolism using quantum mechanical simulations and machine learning
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species.
Predicting pKa using a combination of quantum mechanical and machine learning methods
This study aimed to create a model for predicting pKa using a semi-empirical quantum mechanics (QM) approach combined with machine learning (ML).
Guiding selection and design in hit-to-lead
The objective in this example is to identify one or more high quality chemistries for progression to detailed in vitro…
