Tutorials

In this section we have provided some tutorials that explore the capabilities of StarDrop and the optional modules.

For each tutorial we have provided links to download all the files required to walk-though the example yourself and in many cases there is also an explanatory video.

Reaction-based Library Enumeration

In this example, we are going to use the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library of ... View Tutorial

R-group Clipping of Reagents for Library Enumeration

This example explores some of the challenges typically encountered in scaffold-based library design, in particular the task of creating View Tutorial

SeeSAR Affinity – Binding Affinity and Torsion Angle Analysis of Virtual Libraries

This worked example explores ways to assess the binding affinity of docked compounds. The compounds in this example were generated as ... View Tutorial

SeeSAR Pose – 3D Analysis of Virtual Libraries

This worked example explores ways to assess and design compounds in 3D using the SeeSAR Pose module. The compounds in this example have View Tutorial

Guided Multi-Parameter Optimisation of 2D and 3D SAR

This worked example uses a combination of 2D and 3D methods to understand and optimise a virtual library of Heat Shock Protein 90 ... View Tutorial

Matched Series Analysis

The objective in this worked example is to identify new derivatives that are likely to improve activity at their target, given the SAR ... View Tutorial

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 ... View Tutorial

Card View™ – Hit List Triage

In this example, Card View™ is applied to analyse the results from a kinase project in which a large screening campaign has resulted in View Tutorial

Analysis of High-throughput Screening Data

The following example uses a publicly available set of over 1000 compounds with data from a COX-2 inhibition screen. The example ... View Tutorial

Addressing Toxicity Risk in Multi-Parameter Optimisation

In this example we will illustrate how knowledge-based predictions of toxicity can be used within a MPO environment to guide the ... View Tutorial

Multi-Parameter Optimisation of 3D SAR

In this example we will explore the multi-parameter optimisation of a series of CDK2 inhibitors, combining a 3D insight into the ... View Tutorial

Scaffold Hopping with Library Enumeration

In this example we are going to use the library enumeration feature in StarDrop’s Nova module, in combination with R-group analysis, to View Tutorial

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 View Tutorial

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 and in vivo ... View Tutorial

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 View Tutorial

R-Group Analysis

In this example we look at R-Group analysis of chemical series to identify key functionalities which influence potency. One example ... View Tutorial

Automatic Generation of New Compound Ideas

During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The ... View Tutorial

Fast Follower: Optimising P450 Metabolic Stability

In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic ... View Tutorial

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