Molecular Design Software - Comparative Table of Packages Covering The Major Aspects of Molecular Design

Comparative Table of Packages Covering The Major Aspects of Molecular Design

3D - Molecular Graphics, Mouse - drawing molecule by mouse, Poly - polymer building, DNA - Nucleic acid building, Pept - Peptide building, Cryst - crystal building, Solv - solvent addition, Q - partial charges, Dock - docking, Min - optimization, MM - Molecular mechanics, QM - Quantum mechanics. FF - Support for Force Field development. QSAR - 2D, 3D and Group QSAR.

3D Mouse Poly DNA Pept Cryst Solv Q Dock Min MM QM FF QSAR Homepage Comments
AMBER + + + + + + ambermd.org Classical molecular modeling program
ArgusLab + + + + + + + + Planaria Software A molecular modeling, graphics, and drug design program
Ascalaph Designer + + + + + + + + + + + + Agile Molecule common molecular modeling suite
BOSS + + + + + Yale University OPLS inventor
Discovery Studio + + + + + + + + + + + + + + Accelrys A molecular modeling environment for both small and macromolecular systems
DOCK + + + + University of California DOCK algorithm
eHiTS + + + + + + + SimBioSys, Inc. eHiTS docking and virtual screening suite
Firefly (PC GAMESS) + + + + Moscow State University ab initio and DFT computational chemistry program
FoldX + + + + CRG A force field for energy calculations and protein design
Lead Finder + + + MolTech Lead Finder molecular docking package
Maestro (Schrödinger) + + + + + + + + + + + + + + Schrodinger Molecular modeling and visualization program for drug design and materials science
Materials Studio + + + + + + + + + + + Accelrys software environment
MedeA + + + + + + + + + + + Materials Design software environment for inorganic materials science
MOE + + + + + + + + + + + + + Chemical Computing Group Molecular Operating Environment
VLifeMDS + + + + + + + + + + + + VLife Sciences Technologies Pvt. Ltd. VLife Molecular Design Suite
NAB + + + Rutgers University molecular manipulation language for nucleic acids
PCMODEL + + + + + + + + Serena Software common molecular modeling tool
SPARTAN + + + + + + + + + Wavefunction molecular modeling tool with molecular mechanics and quantum chemical engines
StruMM3D (STR3DI32) + + + + + + + + + + + Exorga Software molecular modeling tool
TINKER + + + + Washington University freeware, tools for protein design
TmoleX + + + + + COSMOlogic ab initio and DFT computational chemistry program

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