KDS - kinase drug selectivity software

A Strategy Toward Kinase-Selective Drug Discovery

Mingzhen Zhang^a, Yonglan Liu^b, Hyunbum Jang^a and Ruth Nussinov^a,c.*

DOI: https://doi.org/10.1021/acs.jctc.2c01171.

^a Computational Structural Biology Section, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, U.S.A.
^b Cancer Innovation Laboratory, National Cancer Institute, Frederick, MD 21702, U.S.A.
^c Department of Human Molecular Genetics and Biochemistry, Sackler School of Medicine, Tel Aviv University, Tel Aviv 69978, Israel
For any questions, please contact: Tel: 301-846-5579 E-mail: NussinoR@mail.nih.gov

Description of KDS software:
KDS software is freely available. It shows the structural features in the kinase drug pockets that may distinguish one kinase from all others in the human kinome, which is expected benefit the design of the kinase drugs with the desired selectivity.
The KDS software is developed by using Unity (Unity 2021.3.8f1).
The 3D assets in the software are generated by Blender 3.1 (python 3.10.2) and PyMol (2.5.2).


KDS has three scenes:
1. Splash screen with Login panel. [animation & network initialization]
2. Kinase scene showing the binary networks of protein kinases. [real-time visualization & analysis]
3. Network scene providing the interface for mutations. [data interface & update network]

Any publication using this link, software, and data, requires citation:

Zhang M, Liu Y, Jang H, Nussinov R. J. Chem. Theory Comput. 2023, 19, 1615−1628. https://doi.org/10.1021/acs.jctc.2c01171

Installation:

For login:

  The default username is "KDS"

  The default password is "KDS"

For Windows [Windows defender smartscreen, https://www.thewindowsclub.com/microsoft-defender-smartscreen-prevented-an-unrecognized-app-from-starting]:

  1 Download and unzip the compressed file "Windows/windows_KDS.zip"
  
  2 Run the executable file in "...yourLocation/windows_KDS/KDS_MingzhenZhang.exe"
  
  For windows defender smartscreen, please see:
  
      https://www.thewindowsclub.com/microsoft-defender-smartscreen-prevented-an-unrecognized-app-from-starting

For Mac OS:

  1 Download and unzip the compressed file "MacOS/MacOS_KDS.app.zip" 
  
  2 Run the executable file "...yourLocation/macOS_KDS.app"