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
DOI: 10.1021/jm201346g

4. Inhibitors of Eg5 mitotic kinesin

 

















Tools: Pharmacophore search following structure-based virtual screening of 700 000 compounds database. 3 found hits.
DOI: 10.1021/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).
DOI: 10.1021/ja210088v

7. Adenosine A2A antagonists
 

Tools: homology model, structure-based virtual screening (Glide),  Biophysical Mapping 
DOI: 10.1021/jm201455y

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