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: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development geometry optimization support for the different aspects of force field development
Comparison of software covering the major aspects of molecular design
3D Mouse Poly DNA Pept Cryst Solv Q Dock Min MM QM FF QSAR FBLD FE SN Comments Abalone Biomolecular graphics environment: macromolecule builders, GPU accelerated MD AlvaBuilder Software for de novo molecular design using Genetic algorithm to build and optimise molecules AMBER Classical molecular modeling program Ascalaph Designer Common molecular modeling suite BOSS OPLS inventor Discovery Studio Molecule modeling environment for both small and macro molecular systems DOCK DOCK algorithm Firefly (PC GAMESS) Ab initio and DFT computational chemistry program FoldX A force field for energy calculations and protein design Lead Finder Molecular docking package Materials Studio Software environment Molecular Operating Environment (MOE) Platform for molecular modelling / drug discovery applications, programmed in Scientific Vector Language to enable application customisation and development Rosetta (RosettaCommons) A suite for macromolecule modeling. Algorithms for modeling and analysis of protein structures. Key advances in de novo protein design, enzyme design, ligand docking, structure prediction SAMSON Computational nanoscience (life sciences, materials, etc.); modular architecture, modules are termed Elements; free Scigress General purpose molecular modeling suite Spartan Molecular modeling tool with molecular mechanics and quantum chemical engines Tinker Tools for protein design; freeware Winmostar Molecular modeling and visualizing program for materials science Schrödinger Molecular modeling platform for both life and materials science
Notes and references
See also
External links molecular design IUPAC term definition.
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