In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using for example scoring functions. Don't see your application? Request a new application or read about running your application on our framework.
Amira 5Amira is the leading software solution that satisfies even your most demanding needs to work with clinical or preclinical image data, nuclear data, optical or electron microscopy imagery, molecular models, vector and flow data, simulation data on finite element models, and all types of multidimensional image, vector, tensor, and geometry data.
Core HoppingIn addition to more conventional ligand-based methods, Core Hopping offers receptor-based scaffold hopping, exploiting information about the active site and known binding poses to guide the search for novel cores.
FastROCSROCS is a fast shape comparison application, based on the idea that molecules have similar shape if their volumes overlay well and any volume mismatch is a measure of dissimilarity. It uses a smooth Gaussian function to represent the molecular volume, so it is possible to routinely minimize to the best global match.
Molegro Virtual Docker 5Molegro Virtual Docker offers high-quality docking based on a novel optimization technique combined with a user interface experience focusing on usability and productivity.
VMDVMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting
Bioinformatics deals with the study of methods for storing, retrieving and analyzing biological data, such as nucleic acid (DNA/RNA) and protein sequences, structures, functions, pathways, and genetic interactions.
Computational chemistry uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.
Computational finance applies computer science and emphasizes practical numerical methods rather than mathematical proofs and focuses on techniques that apply directly to economic analyses.
Computational fluid dynamics uses numerical methods and algorithms to perform the calculations required to simulate the interaction of liquids and gases with surfaces defined by boundary conditions.
Computer Aided Engineering (CAE) is the use of computer software to simulate performance in order to improve product designs or assist in the resolution of engineering problems for a wide range of industries. This includes simulation, validation, and optimization of products, processes, and manufacturing tools.
Data mining attempts to extract information from a data set and transform it into an understandable structure for further use.
Electronic Design Automation (EDA or ECAD) tools aid chip designers in creating electronic systems such as printed circuit boards and integrated circuits.
Geophysics is the study of the Earth using quantitative physical methods. Seismic analysis is the process of transforming seismic reflection data into a quantitative rock-property description of a reservoir. These applications have many uses in oil and gas industries.
Materials science investigates the relationship between the structure of materials at atomic or molecular scales and their macroscopic properties by incorporating elements of applied physics and chemistry.
Molecular Dynamics is a computer simulation of physical movements of atoms and molecules over a period of time, giving a view of the motion of the atoms.
Physics is a natural science that involves the study of matter and its motion through space and time, along with related concepts such as energy and force.
Rendering generates an image from a model, by means of computer programs for applications such as architecture, video games, simulators, movie or TV visual effects, and design visualization.
Video processing allows information to be gathered from a video or a video be encoded into a different format.
Weather and climate models use quantitative methods to simulate the interactions of the atmosphere, oceans, land surface, and ice.