package lbvs_consent
Chemoinformatics software for Ligand-Based Virtual Screening (LBVS) using consensus queries.
Install
Dune Dependency
Authors
Maintainers
Sources
v1.1.3.tar.gz
sha256=b9b4335df936512de40feb3c4db6eaa3df57ea5e68b33d603fa67a4e5c0bc571
md5=3be9281c4c35e6e9380948aa2a2ac818
Description
Similarity search for molecules using several known active molecules (for a protein of interest) instead of a single query search. Details can be found in the paper: "Consensus queries in ligand-based virtual screening experiments". F. Berenger, O. Vu and J., Meiler. Journal of Cheminformatics, November 2017.
Published: 09 May 2018
Dependencies (17)
-
ounit
< "2.1" -
qtest
build -
qcheck
build & < "0.8" - parmap
-
obuild
build - minicli
- minivpt
-
dolog
< "4.0.0" -
cpm
>= "4.0.0" - conf-rdkit
- conf-python-2-7
- conf-openbabel
- conf-boost
-
camlzip
>= "1.06" -
bitv
>= "1.2" - batteries
- ocaml
Dev Dependencies
None
Used by
None
Conflicts
None
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