Informatics for effective drug discovery
Learn how advances in informatics technology are inspiring a new generation of innovative products that streamline and enhance the efficiency and productivity of drug discovery software.
Multi-parameter optimisation in practice
This webinar describes example applications of multi-parameter optimisation to find high-quality lead compounds.
Predicting reactivity to drug metabolism: beyond P450s – modelling FMOs and UGTs
Methods for modelling two enzyme families, flavin-containing monoxygenases (FMOs) and uridine 5′-diphospho-glucuronosyltransferases (UGTs), to predict reactivity to drug metabolism.
Translational toxicology: data visualisation across phases
This webinar focused on the design of visualisation software for translational toxicology, with particular reference to the challenges that the many different sources of toxicology data pose.
Structure- and ligand-based virtual screening on DUD-E+: performance dependence on approximations to the binding pocket
Using the DUD-E+ benchmark, we explore the impact of using a single protein pocket or ligand for virtual screening compared with using ensembles of alternative pockets, ligands, and sets thereof.
MMV Antimalarial scoring profile
Medicines for Malaria Ventures (MMV) and Optibrium developed this property criteria and MMV Antimalarial Scoring Profile and represent their criteria for prioritisation of compounds.
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).
pKa prediction using quantum mechanics and machine learning
The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a…
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction
We introduce a new method for rapid computation of 3D molecular similarity that combines electrostatic field comparison with comparison of molecular surface-shape and directional hydrogen-bonding preferences (called “eSim”).
Chemical space navigation
In this webinar, presented by our guest, Dr. Franca Klingler from BioSolveIT, we learn how novel search algorithms have been…
N- and S-oxidation model of the flavin-containing monooxygenases
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
A novel scoring profile for the design of antibacterials active against gram-negative bacteria
Introduction The increasing occurrence of multidrug-resistant bacteria is one of the major global threats to human health. Design of new…
R-group decomposition
StarDrop’s R-group analysis makes it quick and easy to explore the variation of properties by the substituents within a chemical series. This…
Customising your chart In StarDrop
To see some of the many ways you can customise your chart, by setting fonts and colours or adding grids…
Annotating your chart in StarDrop
You can add labels to your charts showing structure and data for key compounds or display your comments. Watch this…
Editing chart axes and title in StarDrop
Watch this video to see how you can edit the title of your chart and its axes, to precisely define…
Creating a dashboard in StarDrop
In this video, we’ll see how to create a ‘dashboard’ containing multiple interactive charts, giving an instant overview of your…
Interacting with your chart in StarDrop
In this quick video, we show the many ways you can interact with your chart to show exactly the data…
Formatting your chart in StarDrop
This video demonstrates how to format your charts, using the properties in your data set, by colour, size, symbol, transparency.
