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

Tag: Drug design


VlifeMDS is a full software suite used for molecular modeling and drug design. It can perform a variety of tasks from molecule drawing and visualization of molecular properties, homology modeling to high precision docking, 2D/3D QSAR prediction. Software Licence: Commercial OS: Windows and Linux Rate It:   Recent applications:   Is there a simulation software […]

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 […]

Novel antibiotics design using your own laptop?

New class of antibiotics design using your own laptop or home desktop? Is this really possible? At some point you all heard about or remember SETI (Search for Extraterrestrial Intelligence), a project born part of a goal to detect extraterrestrial life in our vast Universe. Radio SETI uses radio telescopes to capture narrow-bandwidth radio signals […]

GPU accelerated materials modeling

Beside their use for improving the graphic card on the common desktop computer, a few years ago graphics processing units (GPUs) were enabled by NVIDIA to be used as powerful computational units. This was possible by the development of the so-called compute unified device architecture (CUDA) parallel computing programming model and its implementation by the […]

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