ShaEP 1.3.0 – Align Two Rigid 3D Molecular Structure Models

ShaEP 1.3.0

:: DESCRIPTION

ShaEP aligns (superimposes) two rigid 3D molecular structure models and computes a similarity index for the overlay. It can be used for the virtual screening of libraries of chemical structures against a known active molecule, or as a preparative step for 3D QSAR methods.

::DEVELOPER

Structural Bioinformatics Laboratory

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Windows / Linux / MacOsX

:: DOWNLOAD

 ShaEP

:: MORE INFORMATION

Citation:

Mikko J. Vainio, J. Santeri Puranen and Mark S. Johnson (2009)
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential.
J. Chem. Inf. Model. 49, 492-502.

PatchDock Beta 1.3 – Rigid Unbound Docking of Molecules

PatchDock Beta 1.3

:: DESCRIPTION

PatchDock is an algorithm for molecular docking. The input is two molecules of any type: proteins, DNA, peptides, drugs. The output is a list of potential complexes sorted by shape complementarity criteria.

::DEVELOPER

 the BioInfo3D group

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Linux

:: DOWNLOAD

 PatchDock

:: MORE INFORMATION

Citation:

Schneidman-Duhovny D, Inbar Y, Nussinov R, Wolfson HJ.
PatchDock and SymmDock: servers for rigid and symmetric docking.
Nucl. Acids. Res. 33: W363-367, 2005