* [Caml-list] First official release of ACPC, a ligand-based virtual screening tool [not found] <53704D22.5040005@riken.jp> @ 2014-05-12 4:31 ` Francois Berenger 0 siblings, 0 replies; only message in thread From: Francois Berenger @ 2014-05-12 4:31 UTC (permalink / raw) To: caml-list Dear list, I am very pleased to announce the first official release of ACPC. ACPC is an open source tool for ligand-based virtual screening (a chemoinformatics task), using autocorrelation of partial charges. It is, of course, available in OPAM: $ opam install acpc On the OCaml side of things, ACPC uses - batteries as its standard library - parmap for parallelization (in case several queries are run against the same "database" of molecules) - dolog (a lazy logger) - obuild for compilation (cf. https://github.com/UnixJunkie/ACPC/blob\/master/acpc.obuild for the neat build description obuild allows) A very short documentation with some usage examples is available here: https://github.com/UnixJunkie/ACPC/blob/master/README.md The scientific article is freely available here: http://www.jcheminf.com/content/6/1/23/abstract The source code is here: https://github.com/UnixJunkie/ACPC The dataset used to validate the software is here: http://www.riken.jp/zhangiru/\ software/DUD_ACPC_1.0_validation.tar.xz The funny logo was kindly created by my colleague, Dr. Arnout Voet. -- Best regards, Francois Berenger. ^ permalink raw reply [flat|nested] only message in thread
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2014-05-12 4:31 ` [Caml-list] First official release of ACPC, a ligand-based virtual screening tool Francois Berenger
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