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Search results for cheminformatics drug design
cheminformatics
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drug-design
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14 search results found
Datamol
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427
Molecular Processing Made Easy.
Prolif
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286
Interaction Fingerprints for protein-ligand complexes and more
Jupyter_dock
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215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Py4chemoinformatics
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53
Python for chemoinformatics
Awesome Denovo Papers
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53
Awesome De novo drugs design papers
Scopy
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32
An integrated negative design python library for desirable HTS/VS database design
Protwis
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31
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Dst
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22
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Labodock
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13
LABODOCK: A Colab-Based Molecular Docking Tools
Deep Purpose Tutorial
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9
Repository for the HackBio'2021 Internship for Team Drug-Development-A
Moldrug
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9
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space
Mldd23
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7
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
Microberx
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5
MicrobeRX
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