Moloc | Home | About | Force-fields | Small | Match | Conformation | Proteins | Pharmacophore | Similarity | Diversity | Dynamics | X-ray | Display | Programs | Interfaces | Installation | Support | Prices |
Gerber Molecular Design |
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Name | Shorthand Description of Functionality | |
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Moloc -h | produces just help output. | |
Gr2d | draws 2-dimensional plots of several curves. | |
Mabch | runs a MAB force-field minimization (or dynamics calculation) and is usually started from within Moloc. | |
Mcbch | runs a C-alpha force field minimization or dynamics calculation. | |
Mbcd | takes a pharmacophore file (.php), starts BIOCAD's HYPEDIT program to produce a hypothesis and issues a CATALYST database search. | |
Mol3d | produces a .sd file containing 3-dimensional coordinates from a 2-dimensional .sd file | |
Msmab | produces a file (.mab, .sd, or .tdt) of 3-dimensional structures from a list of smiles codes. | |
Mcnf | performs a conformation analysis for the structures of a .sd file. | |
Msrfvl | calculates surfaces volumes and additional descriptors for a set of structures given as .sd file. | |
Mtprgn, Mtprsml, Mtpr... |
Several programs that produce a topological pharmacophore representations, perform similarity calculations, etc. They are used for database generation and mining, to perform diversity analyses for library design, and to produce topological pharmacophore descriptors for statistical model generation. | |
Mamber | generates input files of small molecules for the program AMBER. | |
Mdck | docks structures from a .sd file into a receptor cavity. | |
Movo | builds structures out of the fragments of libraries into a receptor cavity. | |
Mngsd | a manager for .sd-file handling | |
etc. | various programs for smaller tasks (clustering, filtering, ...) |