Exploring structure-activity relationships

Finding balance in drug discovery through multi-parameter optimisation

Successful drugs require a delicate balance of many properties, such as potency, ADME and toxicity, to meet a project’s therapeutic objective. To make decisions about compound progression and assay selection, the available data must be assessed against project-specific criteria. However, the data on which we base our decisions often come from different sources and can vary in quality, so how can we use this information to make confident decisions? In addition, how can we be sure that the criteria we’re using are the most appropriate?

From UK-2A to florylpicoxamid: active learning to identify a mimic of a macrocyclic natural product

Scaffold replacement as part of an optimisation process that requires maintenance of potency, desirable biodistribution, metabolic stability, and considerations of synthesis at very large scale is a complex challenge.

Single-scaffold R-group analysis

In this quick example, we will look at a single-scaffold R-group analysis to identify any functionalities which are influencing potency. The data…

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.

Inspyra matched series analysis

Explore ways to use the Inspyra Panel, in combination with Matched Series Analysis (MSA).

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…

R-group analysis

This example looks at R-group analysis of chemical series to identify key functionalities which influence potency.

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.

Multi-parameter optimisation in practice

This webinar describes example applications of multi-parameter optimisation to find high-quality lead compounds.

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…

ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs

We introduce the ForceGen method for 3D structure generation and conformer elaboration of drug-like small molecules.

Practical applications of matched series analysis

This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to…

Matched Series for SAR Analysis

Try Matched Series Analysis in this follow-along tutorial

Extrapolative prediction using physically-based QSAR

Surflex-QMOD integrates chemical structure and activity data to produce physically-realistic models for binding affinity prediction.

R-group matched pairs

This short video illustrates how to perform Matched Molecular Pair Analysis (MMPA) within a chemical series using StarDrop’s R-group analysis tool. This…

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…

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