Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo.
In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including:
Comparison of software 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 – supports force field development
- QSAR – 2D, 3D, and group QSAR
- FBLD - Fragment Based Ligand Design
- FE - Free Energy approximations
- SN - Space Navigation
Notes and references
See also
External links
- molecular design IUPAC term definition.
- Journal of Computer-Aided Molecular Design
- Molecular Modeling resources
- Materials modelling and computer simulation codes
- Click2Drug.org Directory of in silico (computer-aided) drug design tools.
- Journal of Chemical Information and Modeling
- Journal of Computational Chemistry
