docking
Here are 65 public repositories matching this topic...
screenlamp is a Python toolkit for hypothesis-driven virtual screening
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Mar 19, 2018 - Python
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Jun 6, 2018 - Python
My PhD dissertation
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Oct 1, 2018 - Python
The needed elements for three scenarios that use the MDRR.
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May 12, 2019 - Python
A package for MD, Docking and Machine learning drug discovery pipeline
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Aug 30, 2020 - Python
High-throughput molecular docking with multiple targets and ligands using Vina series engines
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Sep 9, 2020 - Python
Simple python script to generate unambiguous/ambiguous distance restraints files for HADDOCK
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Nov 6, 2020 - Python
LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.
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Dec 3, 2020 - Python
🛸 An autonomous spacecraft docking system.
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Dec 27, 2020 - Python
Compilations of hands-on project Biomolecular simulations
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May 7, 2021 - Python
UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions
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Oct 26, 2021 - Python
Tactic MMIC for molecular docking using AutoDock Vina
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Jan 6, 2022 - Python
A protein-glycan benchmark, ready for use with HADDOCK
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Feb 8, 2022 - Python
Implementation of AutoDock Vina with flask API with accessible GUI
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Feb 21, 2022 - Python
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Mar 23, 2022 - Python
MolPro is a comprehensive python package for small molecule generation using protein active site or/and similar molecules using 3D information of molecules with in-silico validation of molecules by docking , pharmacophore hypothesis. Also off target prediction based on the binding site similarities.
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Apr 16, 2022 - Python
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