the scientific simulation, molecular modeling, and data analysis software directory

Tag: Ligand-based design

MOE (Molecular Operating Environment)

MOE (Molecular Operating Environment) is a fully integrated drug discovery software package, which includes multiple modules like Structure-Based Design, Fragment-Based Design, Pharmacophore Discovery, Biological Applications, Protein and Antibody Modeling, Cheminformatics and QSAR. Each individual module has extensive capabilities like active site detection, ligand-receptor docking, automatic filtering and scoring, conformational search and analysis, just to name […]


Schrödinger aims to provide integrated software solutions which range from general molecular modeling programs to a comprehensive suite of drug design software, as well as a well implemented package for materials research. License: Commercial License OS: Linux, Mac, and Windows Rate It:   Recent applications:   Is there a simulation software you know, but you […]



The Biovia Discovery Studio software package from Accelrys (currently part of 3DS) is a comprehensive drug discovery package capable of simulations, macromolecule design and analysis, antibody modeling, structure based design, pharmacophore and ligand-based design, QSAR, ADMET and predictive toxicology, offering also an advanced visualization platform through Discovery Studio Visualizer. License: Commercial License OS: Linux and […]

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