PHARMISA - Pharmacophoric Interaction Search & ADMET Integration System

Installation

Installing R Packages:

Go to the pharmisa_download and download the content of the "R package installation" folder. Follow the Guia.txt for the installation of R and the packages that pharmisa will use.

Usage

pharmisa [PATH TO THE RECEPTOR] [PATH TO THE LIGAND] [OPTIONS] 

To perform only a processing of pharmit results:

pharmisa --process [PATH TO THE FOLDER] [OPTIONS]

OPTIONS

• -r, --rmsd: RMSD limit for filtering results. Default = 20.0
• --score: Score limit for filtering results. Default = -9.0
• -p, --pharma: This option activates a menu to select pharmacophores interactively
• -s, --session: If you want to run a session already done in pharmit.
• --plip_csv: PLIP csv file for pharmacophoric search optimized by the database.
• --slow: Performs the search in two parts to reduce memory load.
• --process: Only processes the results of a folder, without having to go back to pharmit.
• '--only_admet': Only run the admet analysis on a file with a list of SMILES.
• -o, --output: Name of the final folder that will contain the results. If absent, the program will create a random name for the folder.
• --help: Shows the help message.