Computer Aided Drug Design (CADD) – Reading Lists

I am always sending the same canned response to students who would like to do an FYP or a dissertation with me on the subjects I dabble in, Computer-Aided Drug Design (Discovery), Virtual Screening (VS), Ligand-based and Structure-Based methods, Cheminformatics, Bioinformatics and Computational Chemistry. Perhaps the first step for any student is to realize the hierarchy of these fields (and the differences between them). I am including a reading list – which helps you  bootstrap the subject, and hopefully helps you determine if this is really something for you. The jargon will be daunting at first (especially if you are a computer scientist), but that is only an initial hurdle and hopefully you get familiar with the big words quickly. You do not need to understand everything, you just need to understand enough. Remember brick walls are there to show us how badly we want things! (Watch this: long and touching).


This is a list, in no particular order, of must-read papers (hopefully before we meet again). This list will be updated regularly.


Computer-Aided Drug Design/Discovery

Virtual Screening

Machine Learning Methods in CADD & VS


(with an emphasis on fingerprints)


Data Sets for VS Method Validation


Before starting my D.Phil. I preparation-read “An Introduction to Cheminformatics“, by Andrew Leach (now ChEMBL supremo).  Other than (the ridiculous) comic sans font choice for the title, it will cover the most important topics of cheminformatics, from the ground up.  Highly recommended.

Do you have any suggestions for inclusion in this list?  Yes?  Please contact via the comments section below.

Happy reading!

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