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Some of the software I have found so far: • FLAP (Fingerprints for ligands and Proteins) – PR Most of them are not free, and apparently they do not incorporate molecular dynamics. *Software isn't finished |
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@Daniel-Ibarrola and @LMMV, from this discussion we have to decide in 3 or 4 months if writing a review about open source tools to get pharmacophore models is a good idea. @Daniel-Ibarrola, this discussion can also be very encouraging to implement an open-source tool. There must be options for those who can not buy a license, or for those who want to implement an improvement or an experimental approach on top of something -not from scratch-. An open-source library, very modular, easily implemented in a workflow or in a "third-party" structure or project. That library can be OpenPharmacophore. |
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Let's move the compilation of software to a specific file apart from this discussion. From now on, in a file called 'software_database.md' in this same repository, we will store the list of libraries and software of interest. But let's keep this opened to discuss any issue regarding this list. |
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Let's try to compile, little by little, a list of software to build pharmacophores' models and to work with them for the sake of performing ligand-based or structure-based virtual screenings or de novo design.
To do so, let's add software and features in the file software_database.md
Feel free to add other properties to the table as well as new software entries.
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