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…
Merging data sets in StarDrop
Do you ever have trouble merging new experimental data back in with all the other information you have for your…
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…
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.
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…
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.…
Human volume of distribution models
The volume of distribution (VDss) is an in vivo pharmacokinetic parameter representing the hypothetical volume into which the dose of drug would…
Shen HIA models
Access Shen HIA Models for robust predictions of human intestinal absorption. Improve drug development. Download now for enhanced bioavailability insights.
Shen BBB models
Blood-brain barrier (BBB) penetration is a measure of the ratio between the compound concentration in brain and blood. Good BBB…
Quantitative estimate of Drug-likeness in StarDrop
In the article, Bickerton et al. (2012) “The Chemical Beauty of Drugs” Nature Chemistry 4, 90–98, the authors proposed a measure of ‘drug-likeness’, the Quantitative…
HLM stability models
StarDrop™ HLM Stability Models are courtesy of Alexey Zakharov of the National Cancer Institute, National Institutes of Health, who has developed models of stability in Human liver Microsomes (HLM)
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…
P-gp Transporter models
P-glycoprotein (P-gp) is an ATP driven efflux pump encoded by the MDR1 gene, capable of transporting a wide spectrum of…
Caco-2 Model
Accelerate drug development with Caco-2 Model. Predict intestinal permeability for better absorption. Download now for improved pharmacokinetic predictions.
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…
Number of aromatic rings
Improve compound characterisation with StarDrop’s Number of Aromatic Rings tool. Download now for precise ring counting and structural analysis
Number of carbons
These two models calculates the number of sp3 carbons and the total number of carbons compound. These are available to…
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…