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

Category: Drug Design Software


CP2K is a simulation software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K can be used also to perform molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, transition state optimization using NEB or dimer method. CP2K runs in parallel […]


ACEMD is a molecular dynamics software optimized to run on NVIDIA graphics processing units (GPUs). It can read the popular CHARMM, AMBER, OPLS and Martini force field formats and can be used to simulate proteins, oligosaccharides, nucleic acids, and synthetic polymers. Its most basic version is free. Software Licence: Free and Commercial OS: Linux Rate […]


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 […]


GROMOS is one of the earliest software packages created in order to simulate bio macromolecules by molecular dynamics methodology. Software Licence: Free and Commercial OS: Windows Rate It:   Recent applications:   Is there a simulation software you know, but you didn’t find it on Suggest one!


GROMACS is one of the most popular software packages used to perform molecular dynamics simulations. It is designed for biochemical molecules like proteins, lipids and nucleic acids, but due to its increased speed of calculation it is frequently used to model non-biological systems like polymers. It supports parallel job runs and also CUDA-based GPU acceleration. […]


YASARA is a molecular-modeling and simulation program with an intuitive user interface powered by PVL (Portable Vector Language), a new development framework that provides enhanced performance. PVL allows to visualize even the largest proteins and enables true interactive real-time simulations with highly accurate force fields on standard PCs, by making use of GPUs. You can […]



SimBioSys is the leading software for computer-aided retrosynthetic analysis, importance of which was recognized by Wiley, which acquired SimBioSys back in 2014. Through its flag product, the ARChem Route Designer it can provide chemists a virtual aid to design viable synthetic routes for target molecules. License: Commercial License OS: Linux, Mac, and Windows Rate It: […]

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 […]

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