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…
Avoiding missed opportunities by analysing the sensitivity of our decisions
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
Avoiding missed opportunities by analysing the sensitivity of our decisions
In this webinar we discussed how you can ensure that you don’t miss valuable opportunities due to the criteria used…
The challenges of making decisions using uncertain data
This peer-reviewed paper discusses the challenges of using uncertain experimental data to make confident decisions on the selection of compounds.…
Advances in multi-parameter optimisation methods for de novo drug design
Summary This review article discusses recent developments in the methods and opinions around multi-parameter optimisation, focusing on applications to de novo drug…
Finding the rules for successful drug optimisation
Summary In this drug optimisation article, co-authored with Pfizer we discuss new ‘rule induction’ methods. These explore complex data to…
Addressing toxicity risk when designing and selecting compounds in early drug discovery
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
Preprint: considering the impact of ‘drug-like’ properties on the chance of success
Summary There are many different definitions of ‘drug-like’, with rules proposed based on property trends seen in successful drugs. In…
Applying med chem transformations and multi-parameter optimisation
Summary This article on applying med chem transformations and multi-parameter optimisation describes the concepts and algorithms underlying StarDrop’s Nova module. We’ve developed…
Multi-parameter optimisation review article
In this multi-parameter optimisation review, we survey the range of methods used for MPO in drug discovery, compare their strengths…
Comparing chemical series with probabilistic scoring in StarDrop
This example is taken from a project in which screening of a diverse library resulted in hits from multiple chemistries.…
Matched Series for SAR Analysis
Try Matched Series Analysis in this follow-along tutorial
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.
Making priors a priority
Summary This article discusses a critical issue that the community needs to address address in order to use the predictive…
Optibrium demonstrates accelerated lead optimisation in complex agrochemical development
Optibrium’s QuanSA 3D-QSAR method uses an active learning approach to successfully and more efficiently identify a mimic of a macrocyclic natural product
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 selection and design of compounds with a good balance of properties and reduced risk of toxicity.
Redesign to reduce drug 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…
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…
