3/13/12

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
DOI10.1021/jm201346g


4. Inhibitors of Eg5 mitotic kinesin
 

















Tools: Pharmacophore search following structure-based virtual screening of 700 000 compounds database. 3 found hits.
DOI10.1021/jm201290v


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).
DOI10.1021/ja210088v

7. Adenosine A2A antagonists
 

Tools: homology model, structure-based virtual screening (Glide),  Biophysical Mapping 
DOI10.1021/jm201455y

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

5 comments:

  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.

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

      Delete
  2. Very nice and useful post!

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

      Delete
  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.

    ReplyDelete