R-group analysis
This example looks at R-group analysis of chemical series to identify key functionalities which influence potency.
MPO explorer: sensitivity analysis
In this example, we will use the Sensitivity Analysis tool in StarDrop’s MPO Explorer module to check if the ranking of compounds in a data set is sensitive to any of the criteria or importance values in a scoring profile.
MPO explorer: automatically building a scoring profile with rule induction
In this example we will use the Profile Builder in StarDrop’s MPO Explorer module to derive a multi-parameter scoring profile, based on a CNS data set.
Guided multi-parameter optimisation of 2D and 3D SAR
This SeeSAR and ADME QSAR worked example uses a combination of 2D and 3D methods to understand and optimise a virtual library of Heat Shock Protein 90 (HSP90) inhibitors.
Automatic QSAR model building and validation
This example explores the application of the Auto-Modeller module to build a QSAR model of potency against the Muscurinic Acetylcholine M5 receptor, based on public domain Ki data. The resulting model is applied to novel compound to predict their properties and visualise the SAR.
Scaffold hopping with library enumeration
In this example, scaffold hopping with library enumeration, we are going to use the library enumeration feature in StarDrop’s Nova…
The launch of StarDrop 7.2 – introducing Inspyra™: webinar
In this webinar, we demonstrate how Inspyra™ creates a seamless blend of your expertise and unique AI that fits naturally within your workflow. It helps you to rigorously explore many optimisation strategies and quickly identify high-quality compounds for your projects.
Experimental validation of predictive models in a series of novel antimalarials
In this study, we identified a new antimalarial with an unusual structure – the only compound in the competition to be proven active, opening up new chemistry for exploration.
Harnessing generative chemistry – how scientists can guide compound idea generation
Why have generative chemistry methods been unable to redefine modern drug discovery and compound idea generation?’ In this session we shed light on a typical shortcoming of generative methods related to prioritising promising over unsuitable directions for exploration.
3D ligand-based drug design: webinar
In this webinar, we demonstrate intuitive workflows for 3D ligand-based drug design
Optibrium releases 3D ligand-based design module for StarDrop drug discovery software
Innovative predictive methods support virtual screening and compound design in the absence of 3D structure data.
Data visualisation: saying it all in a bite-sized chunk
In this webinar, we look at how we can use data visualisation in an impactful and effective way to communicate many dimensions of information. We illustrate some of the ways that we can achieve this and discuss visual methods to guide our decisions in drug discovery.
eSim3D: electrostatic-field and surface-shape similarity for ligand-based drug design
In this webinar, we present eSim3D, a novel ligand-based drug design approach based on electrostatic-field and surface-shape similarity coupled with unique conformational search capabilities, offering unprecedented accuracy and performance.
Phenaris Transporter models
This script provides the ability to run Phenaris’ transporter models and return the results directly into StarDrop. To use this tool, you will need…
Reaction-based library enumeration webinar
In this webinar, we demonstrated how to generate virtual libraries by applying tractable, robust chemical reactions to readily available building blocks in a highly flexible and user-friendly environment.
From similarity to SAR
In this webinar, we present a flexible and intuitive framework in which similarity relationships can be interactively navigated to quickly interpret the results, identify important structure-activity relationships (SAR) and use that SAR in new compound design.
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.
