Medicinal Chemistry Toolkit app

Sula Armstrong's picture
Posted by: Sula Armstrong
Date: 6th May 2015

Medicinal Chemistry Toolkit - app screenshot

We have created the Medicinal Chemistry Toolkit app as a growing suite of resources to support the day to day work of a medicinal chemist. Based on the experiences of medicinal chemistry experts, we developed otherwise difficult-to-access tools in a portable format for use in meetings, on the move and in the lab.

Update 6th May: Exciting new functionality in release v2.0 allows you to draw your own structures to provide direct feedback on the quality/drug-like nature of your compound. Using the published “AZFilters” computational structural filters developed by AstraZeneca drug design teams to help identify non-desirable or “ugly” chemical features and flag desirable features that are missing, as well as calculating logP, (and with the input of a pIC50) calculate ligand efficiency and ligand lipophilic efficiency. All calculations are carried out within the app without use of the internet.

The app, compatible with iOS devices, and optimised for iPad, was first released in August 2014 with calculator functions designed to ease the process of calculating values of:

  • Cheng-Prusoff calculator
  • Dose to man
  • Gibbs free energy to binding constant
  • Maximum absorbable dose calculator
  • Potency shift due to plasma protein binding

Further updates in v1.1 released in December include:

  • LogD vs pH curves
  • Attrition modeller
  • Drug-drug interactions.

Further updates in v2.0 released in May include:

  • From chemical structures, calculation of pharmacologically relevant physicochemical properties: log P, ligand efficiency, ligand lipophilic efficiency, and undesirable chemical structural features.

The app has been designed in collaboration with the editors of our book, The Handbook of Medicinal Chemistry: Principles and Practice, which was published in December 2014 providing a comprehensive, everyday resource for a practicing medicinal chemist throughout the drug development process.

In addition to the print handbook, the book will be available in interactive electronic format soon to allow greater linking to relevant resources. Available soon: per chapter download from our publication platform at - containing additional features such as links to protein and chemical structures, interactive graphs (Chapter 6: Quantitative Structure-Activity Relationships and Chapter 11: In Vitro Biology: Measuring Pharmacological Activity) and downloadable project management templates (Chapter 24.)

Contact us with your feedback at strategicinnovation@rsc.org

Download on the App Store

 

[originally posted in August 2014]

Reviews of the app: Macs in Chemistry - http://www.macinchem.org/reviews/mctk/medchemtoolkit.php

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