CADD successful stories: Part 1.

When browsing CADD journals I always like to read about successful storied lead to development of new drug-like compounds. I think everyone in CADD field like it. I decided to make small resume of these successful examples. You welcome to comment it.

1. Dopamine 1 receptor agonists with selectiviy over D2 receptor

Tools: Homology model, Pharmacophore model, Docking, selectivity by pharmacophore model.
DOI: 10.1002/cmdc.201100546

2. mGluR5 receptor negative nanomolar modulator

Tools: Artificial Neural Network (345 active and 155774 inactive compounds).
DOI: 10.1002/cmdc.201100510

3. Otimization of the omeprazole-based inhibitors of CYP2C19

Tools: pharmacophore, homology model

4. Inhibitors of Eg5 mitotic kinesin

Tools: Pharmacophore search following structure-based virtual screening of 700 000 compounds database. 3 found hits.

5. Inhibitors of ATP  binding  cassette  transporter  ABCC5
Tools: Homology model, structure-based virtual screening. 11 found hits.
DOI: 10.1021/jm2014666

6. Myotonic Dystrophy Type 1 RNA inhibitors

Tools: shape chemical similarity (ROCS), substructural search (RNA motif).

7. Adenosine A2A antagonists

Tools: homology model, structure-based virtual screening (Glide),  Biophysical Mapping 

After finishing I stumble upon excelent examples from Blue Dolphin Discovery. Take a look at them also.


  1. Thanks for posting this CADD success stories. I was reading an article about how were new medicines discovered and there was only one CADD success story mentioned there: http://www.nature.com/nrd/journal/v10/n7/full/nrd3480.html

    This list of CADD success stories is definitely needed and well appreciated.

    1. It's only just arrieved stories, and of course not aprroved drugs.

  2. Very nice and useful post!

    1. Thank's. I will continue to make such kind of resume.

  3. include story of Anti influenza A - Zamanivir. based on natural ligand dockings, they made 2 derivative inhibitors, the 2nd of which was all it took to get a drug good enough for FDA approval ! just 2 drugs compared to hundreds which is normal.