Pharma Algorithms

Pharma Algorithms 

Reviewed by Susan Boyd, CompChem Solutions, UK

Algorithm Builder looks and feels quite different from most statistical modelling tools on the market, with its graphical icon-driven ’pipeline’ interface. Designed as a chemistry-aware desktop system for deriving linear and classification structure-property relationships and converting these to powerful predictive models, it can be used to analyse proprietary or published compound collections. Models built can assist decision support in medicinal chemistry, computational compound profiling, virtual screening, and lead optimisation. 

Fragment-based structural descriptors have become popular in recent years as a route to analysis of key structural elements in compounds that display a common activity.  

This software offers several fragmentation methods to generate such descriptors, together with a variety of statistical modelling methods which can be applied to analyse and interrogate the descriptor sets generated. Physicochemical parameters can also be computed. 

Some of the methods and descriptors available through the software are particularly applicable to predictive ADMET modelling. Pharma Algorithms has computed models for logP, ionisation, aqueous solubility, DMSO solubility, intestinal absorption, bioavailability, acute toxicity and P-gp substrate specificity, all of which have been made available commercially, and which can be augmented and further refined by addition of users’ proprietary data if available. 

For added flexibility, fragmental descriptors, physicochemical parameters and ADME descriptors may be extracted from the program in a form suitable for import to other systems, including the SciTegic Pipeline Pilot interface. 

To arrange a free evaluation of the software or for further information, contact