Chemoinformatics tool for ligand-based virtual screening
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Updated
Jan 11, 2023 - OCaml
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lbvs
Here are 8 public repositories matching this topic...
MolEnc: a molecular encoder using rdkit and OCaml.
python-script
rdkit
chemoinformatics
qsar
lbvs
ocaml-program
chemical-fingerprint
signature-molecular-descriptor
molecular-encoding
atom-pairs
pharmacophore-points
counted-unfolded-fingerprint
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Updated
Oct 23, 2024 - OCaml
ligand-based virtual screening with consensus queries
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Updated
Oct 27, 2023 - OCaml
Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
hts
chemoinformatics
qsar
lbvs
cadd
applicability-domain
ocaml-program
sample-selection
parzen-window
bandwidth-selection
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Updated
Nov 28, 2023 - OCaml
Reference implementation of the Vanishing Ranking Kernels (VRK) method
kde
hts
classification
chemoinformatics
qsar
lbvs
cadd
vrk
applicability-domain
ocaml-program
bandwidth-selection
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Updated
Jan 5, 2023 - OCaml
Two datasets for Ligand-Based Virtual Screening benchmarking without decoys
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Updated
Jul 25, 2017
Code for spectropolarimetric analysis of the LBV star P-Cygni.
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Updated
Jan 8, 2020 - Jupyter Notebook
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