3D pharmacophore signatures and fingerprints
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Updated
May 17, 2024 - Python
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pharmacophore
Here are 15 public repositories matching this topic...
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
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Oct 29, 2024 - Jupyter Notebook
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
machine-learning
deep-learning
drug-discovery
virtual-screening
instance-segmentation
pharmacophore
pharmacophore-modelling
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Nov 7, 2024 - Python
PyRod - Tracing water molecules in molecular dynamics simulations
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Jan 5, 2021 - Python
AutoCorrelation of Pharmacophore Features
autocorrelation
ligand
virtual-screening
pharmacophore
ocaml-program
binding-site
ligand-binding-site
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Mar 6, 2023 - OCaml
Python API for Pharmer
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Jun 14, 2019 - HTML
Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)
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Jan 26, 2022 - Jupyter Notebook
Consensus pharmacophore for Drug Design
cheminformatics
protein-structure
computational-biology
computational-chemistry
drug-repurposing
drug-design
pharmacophore
pharmacophore-modelling
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Sep 25, 2024 - Jupyter Notebook
Pharmacophores Study Group
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Jun 2, 2021
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
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Updated
Nov 22, 2024 - Python
AutoCorrelation of Pharmacophore Features
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Updated
Nov 21, 2024 - OCaml
ZincPharmer Tutorial
bioinformatics
tutorial
pharmacophore
bioinfo
zincpharmer
pharmacophore-searching
spdbv
swiss-pdbviewer
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Sep 3, 2024 - Smarty
Locates, scores, and predicts potential areas of ligand binding using a soft-core repulsion force over a grid.
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Jan 11, 2022
Hardware accelerator for comparing molecule fingerprints.
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Nov 23, 2024 - Verilog
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