VM2

VM2

VM2 is VeraChem's newest software package. Based upon a rigorous statistical thermodynamics framework, VM2 can provide accurate protein-ligand and host-guest binding free energies. It treats binding sites and ligands as fully flexible. A combination of rigorous conformational search algorithms with an energy model that includes solvation and entropic terms, make VM2 the most advanced end-point free energy method in routine use today. The latest version of VM2 is parallel processor enabled (MPI, OpenMP, CUDA).

VMap

VMap

VMap is an  application to superimpose related ligands (e.g. common scaffold atoms; different R-groups) on a reference molecule. The reference can be, for example, a co-crystalized ligand taken from a protein PDB file, in which case, VMap provides excellent starting structures for VM2 or docking calculations. Download Vmap User Options...

VDraw

VDraw

VDraw is an intuitive 2D chemical drawing application. It has a wide range of templates, which simplifies the drawing of  complex molecules. VDraw also supports the loading of an SD file and editing a previously generated chemical structure. VDraw 2D structures can, with a single click, be sent to Vconf...

VConf

VConf

A powerful and flexible 2D-to-3D and conformational search program which accepts an SD file of drug-like compounds in arbitrary initial conformations and uses a unique, symmetry-aware output filter to ensure that no conformations are repeated in the output. Available as a command-line driven Linux or MS Windows 2000/XP application.

VCharge

VCharge

Calculates accurate "ab initio-like" partial atomic charges for an SDfile of drug-like compounds in ~0.1seconds/compound and outputs an SDfile with the calculated partial charges embedded in an easily parsable datablock.

VFilter

VFilter

Analyzes multiple conformations of a molecule and removes conformations that are identical to within user-specified tolerances. Both global and local chemical symmetries are accounted for when comparing a pair of conformations.

Vrms

Vrms

Provides the root-mean-square deviation (RMSD) between a series of test conformations of a molecule and a reference conformation. Vrms can calculate the RMSD with or without considering the symmetry of the molecule. The molecules may also be superimposed on the reference structure before the RMSD is calculated allowing the reference structure to be in a different frame of reference from the test conformations.

VDisplay

VDisplay

A free Windows application for quickly and easily viewing Vcharge and Vconf outputs, and is also a convenient 3D viewer for SDfiles.