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…
The first step is ensuring you have the data you need, to inform your decision making. In silico ADME prediction can support this.
Gain valuable new insights into structure-activity relationships with 3D modelling.
Find out more about our 3D molecular design and visualisation solutions
To become successful drugs, your compounds will need a delicate balance of activity, selectivity and physicochemical and ADMET properties. By prioritising and optimising these in parallel, you can efficiently target the best compounds and chemistries for your project.
Our StarDrop software takes a Probabilistic Scoring approach to multi-parameter optimisation (MPO). By creating a profile of your desired properties and their importance, you can score each compound for likelihood of success against your chosen criteria, to highlight those with the best overall balance. Uniquely, this takes the uncertainty of the underlying data into account, meaning that you won’t miss opportunities by inappropriately discarding compounds due to inaccurate measurement or predictions.
To make this process even easier, the MPO Explorer module gives you access to innovative patented methods to find the best scoring profiles for your project objectives. It also helps you to identify the most important data that will help you to choose successful compounds, thereby focusing experimental resources. You can also test the robustness of your decisions to the selection criteria you have chosen to ensure that you’re not missing valuable compounds.
Summary In this drug optimisation article, co-authored with Pfizer we discuss new ‘rule induction’ methods. These explore complex data to…
Ann and Ajay discuss the science behind and applications of the eSim molecular similarity method, a ligand-based drug design approach which considers surface-shape, electrostatics, and directionally sensitive hydrogen-bonding when comparing two molecules.
This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to…
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Our CCO, James Halle, talks about key considerations when budgeting for any drug discovery platform.