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Molecular design software

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Molecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.

In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related to the construction of molecular models:

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 A molecular modeling, visualization, and drug design program
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

See also

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