AI Synthesis Prediction webinar_capt

Synthesis prediction in drug discovery workflows. Learn more about how AI, machine learning and other computational tools can support the discovery process, bringing you feasible synthetic routes to your target compounds.

Reaction-based Library Enumeration

Reaction-based enumeration method offers you a user-friendly, flexible workflow for virtual library design, starting from a reaction you like to apply to your chosen set of reagents. The method is part of StarDrop’s Nova module, complementing the compound idea generation methods based on chemistr...

Modules and Features: Predicting pKa

This short video gives an introduction to the model of pKa in StarDrop's ADME QSAR module. This model combines quantum mechanics and machine learning to accurately predict acid dissociation constants for your compounds.

Modules and Features: SeeSAR Pose

This short video gives an introduction to StarDrop's SeeSAR Pose module that generates compound poses for virtual screening and interactive 3D design using FlexX docking. Fast template docking enables you to edit compounds with real-time feedback, while maintaining an established binding mode.

Modules and Features: SeeSAR Affinity

This short video gives an introduction to StarDrop's SeeSAR Affinity module that uses the award-winning HYDE scoring method to analyse your ligand’s binding affinity, related to free energies with visual atomic contributions, and view torsion angle heat maps to assess docked poses..

Modules and Features: SeeSAR View

This short movie gives an introduction to StarDrop's SeeSAR View module, that enables you to visualise your ligands in their protein environment and identify the key interactions driving binding affinity in 3D. These structures can be derived from X-ray crystallography or predicted with any docki...

Introduction to StarDrop

With its comprehensive suite of integrated software, StarDrop delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthes...

StarDrop's Card View: An Introduction to Analyses

Computational methods such as clustering, matched molecular pair analysis and activity landscapes, analyse complex data and produce valuable information to guide compound optimisation. But, interpreting their outputs has been a challenge, requiring laborious, expert analysis. Now, Card View displ...

Matched Series Analysis Introduction

This short movie gives an introduction to Matched Series Analysis in StarDrop

StarDrop Nova - Library Enumeration

StarDrop - Auto-Modeller

This video showcases the use of the Auto-Modeller to construct a QSAR model for target affinity based on measured data. The resulting model is then utilized to aid in the creation of a new compound, using probabilistic scoring to balance potency and ADME properties. Additionally, the Glowing Mole...

Introduction to data visualisation

This short demo introduces the different types of data visualisations that can be created within StarDrop, including scatter plots, box plots, histograms, radar charts, SAR tables and pie charts.

Redesign to Resolve Metabolic Liabilities

In this demo we look at how it's possible to use the StarDrop P450 metabolism models to guide the design of new analogues around a compound with known metabolic liabilities.

BIOSTER

This short demo introduces StarDrop's BIOSTER module. The BIOSTER module contains a unique compilation of over 27,000 precedented bioisostere and bioanalogue transformations that can be used by Nova to generate new compound ideas.

Building a QSAR Model

In this demo we use the Auto-Modeller to build a QSAR model of some measured data for target affinity. Using this new model we guide the design of a new compound using probabilistic scoring to consider the relative importance of potency alongside ADME properties and then the Glowing Molecule to h...

Compound Prioritisation and Selection

In this demo we're going to take a look at how StarDrop can guide the prioritisation and selections of compounds using a combination of in vitro and in silico data. Using StarDrop's probabilistic scoring, data visualisation and selection tools you can see how we can select a diverse set of compou...

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 series to identify chemical substitutions that are likely to improve target activity.

Introduction to Card View

This short video gives a brief introduction to StarDrop's Card View that provides a unique and intuitive approach to working with your compounds and data in the context of a drug discovery project.

R-Group Analysis

This short demo gives a quick introduction to how StarDrop's R-group analysis functionality can be used to explore the relationships between functional groups at different R-Group positions and a compound's properties. For more information on the scores which are in the example data set, take a l...

Library Enumeration

Explore the virtual library design capability as part of StarDrop's Nova module, providing flexible and easy scaffold-based enumeration of a virtual library. As demonstrated in this short video, this allows drug discovery teams to rapidly explore new chemistry ideas.

Redesign to Reduce Toxicity Risk

In this demo we look at how it's possible to use the Derek Nexus module with StarDrop to guide the design of new analogues around a compound with predicted toxicity risks using StarDrop's interactive Design tool.

Automatic Generation of New Chemistry Ideas

In this demo we take a look at how StarDrop's Nova plug-in module can be used to generate new compound ideas. Starting with three lead compounds you can see how it is possible to generate new ideas which are optimised to have a good balance of both target affinity and ADME properties. For an exam...

Addressing Toxicity in Compound Prioritisation and Selection

In this demo we're going to take a look at how toxicity predictions from the Derek Nexus module can be included in StarDrop's Probabilistic Scoring to intuitively balance the reductions of toxicity risk with requirements for a successful drug.

torch3D

In this demo we take a look at how StarDrop's torch3D module can be used to compare the molecular fields of compounds with those of a know bioactive in order to assess their potential for biological activity. For more information on the models and scoring used within this demonstration, take a lo...

Searching eMolecules from StarDrop

This short video illustrates how a seamless link to eMolecules' comprehensive database of commercially available compounds helps to design new, high quality compounds that are synthetically accessible using building blocks that can be easily purchased.

Linking 2D and 3D SAR with the SeeSAR Module

This short video illustrates how you can visualise the structure of protein-ligand complexes in the SeeSAR module, seamlessly linking 2- and 3-dimensional structure-activity relationships, to guide the design of potent, high quality compounds.

Introduction to P450 Module

This short movie gives an introduction to StarDrop's P450 metabolism module which enables you to quickly identify the regions of your molecules that are most vulnerable to metabolism by the major drug metabolising isoforms of cytochrome P450.

Query Interface

This short video illustrates how StarDrop's Query Interface provides a seamless link to your in-house databases, enabling you to create, share and run queries through a user-friendly interface, returning the data directly in StarDrop for analysis, visualisation and design.

eMolecules

The eMolecules plug-in for StarDrop enables you to search for commercially available compounds.

Pose Generation Interface

A demo of StarDrop's Pose Generation Interface that provides a universal link with platforms for 3D compound docking and alignment. This enables enables users to seamlessly run expertly prepared 3D docking and alignment models and evaluate multiple iterations of designs, in combination with StarD...