Development of Polypharmacologic Ser/Thr kinase Inhibitors

Published by abhik1368 on 15 March 2012 - 11:34am

Subject 

Request for Help

Background

The idea is to design Potential Kinase inhibitors using Pharmacophore search, Docking, Semantic link association prediction, VROCS and fragment based approach to find novel molecules against Kinases.PASS Prediction

Description

The project is divided into several sections Each section would result in different compounds. The final docking is done in Moldock and the compounds are ranked according to the rerank scores .After ranking compounds by several methods final ranking would be done using data fusion methods. ADMET filters would be applied to check whether the compounds are feasible to test in wet labs.

Challenges

Identification of Pharmacophore , fragment based approach, docking and scoring. 

Idea Details

I did use the some Ligand based Techniques to identify Novel Inhibitors of PkNb and this will get extended further for other kinase Inhbitors. Finding the Ligand binding pattern of Kinase inhibitors.

 
Identification of Mycobacterium H37Rv Pknb inhibitors.pdf

Comments

 I need some resource people who can test my molecules posted on my slides i.e 27 ligand based screened inhibitors to test against PknB (Tuberculosis).

What specifically do you need?  I have significant experience with docking, VROCS, BROOD bioisosteric replacement, etc, on kinases.  Do you have a structure or are you working with a homology model?

Hi,
 
Actually some people who can do wet lab validation of the compounds.
So if you are quite expert in docking then tell me which tool are you expert in. I have also docked my compounds to the Pknb Mtb target. Would like to verify the results