Introduction

MTK++ was designed from the ground up to be used in areas of in silico Ligand-Based Drug Design (LBDD) and Structure-Based Drug Design (SBDD) such as molecular alignment and receptor-ligand scoring. Also this toolkit was designed with metalloproteins in mind where no such software was known to be available. MTK++ was developed as an in-house suite of libraries with a consistent Application Programming Interface (API) which allows new and novel methods to be developed. Development of MTK++ began in 2005 at the QTP.

MTK++ is an object oriented C++ package of Molecular Modeling libraries including Molecular Mechanical (MM), Genetic Algorithm (GA), File processing and conversion (Parsers), Statistical and Molecular tools used in LBDD, SBDD and other computational chemistry fields. The Basic Linear Algebra Subprograms (BLAS), Linear Algebra PACKage (LAPACK), Boost, eigen, Qt, tinyxml and xerces-c libraries were used in the development.

The core of the MTK++ package is the Molecule library. This contains all molecule information like atoms, submolecules, conformers, bonds, angles, torsions, rings, etc.

The Parsers library contains classes to read and write molecular file types. XYZ, MOL, MOL2, PDB, SDF file formats are supported.

The MM library contains classes and functions to carry out Molecular Mechanics calculations. Currently the AMBER potential is used.

The GA library contains classes and functions to carry out a parameter optimization using a genetic algorithm.

The Statistics library contains classes to carry out statistical analysis on Matrix objects.

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