Derek Nexus for toxicity prediction – What package is right for me?
What is Derek Nexus? Developed by Lhasa Limited, Derek Nexus is an expert-knowledge based system that draws on over 40…
What is Derek Nexus? Developed by Lhasa Limited, Derek Nexus is an expert-knowledge based system that draws on over 40…
Finding the right fit There’s no one-size-fits-all solution when it comes to data visualisation and analysis tools for drug development…
Develop advanced MPO strategies and target the right compounds, faster.
We’re diving back into our favourite subject: multi-parameter optimisation.
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
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?
Optibrium’s QuanSA 3D-QSAR method uses an active learning approach to successfully and more efficiently 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.
Systematic optimisation of large macrocyclic peptide ligands is a serious challenge. Here, we describe an approach for lead optimisation using the PD-1/PD-L1 system as a retrospective example of moving from initial lead compound to clinical candidate.
Virtual screening presents a host of challenges, especially where little or no structural information on targets is available. So how can we best set our screening strategies up for success?
In this example we will illustrate how knowledge-based predictions of toxicity can be used within a MPO environment to guide the selection and design of compounds with a good balance of properties and reduced risk of toxicity.
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.
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.
This webinar describes example applications of multi-parameter optimisation to find high-quality lead compounds.
Introduction The increasing occurrence of multidrug-resistant bacteria is one of the major global threats to human health. Design of new…
This peer-reviewed article, published in the Journal of Medicinal Chemistry, describes how identifying sensitive criteria can highlight new avenues for exploration, and assist us in avoiding missed opportunities
In this webinar we discussed how you can ensure that you don’t miss valuable opportunities due to the criteria used…