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Search results for python docking
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27 search results found
Diffdock
⭐
686
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Prolif
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286
Interaction Fingerprints for protein-ligand complexes and more
Oddt
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241
Open Drug Discovery Toolkit
Lightdock
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234
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Deeprank
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145
This repository has been integrated in https://github.com/DeepRank/deeprank2
Drug Computing
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131
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Posebusters
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99
Plausibility checks for generated molecule poses.
Haddock3
⭐
76
Official repo of the modular BioExcel version of HADDOCK
Dd_protocol
⭐
67
Official repository for the Deep Docking protocol
Fabind
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45
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
Amdock
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44
(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Rxdock
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43
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Posecheck
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40
Pose checks for 3D Structure-based Drug Design methods
Physics Aware Multiplex Gnn
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35
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Gnina Torch
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33
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Dockey
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32
an integrated tool for molecular docking and virtual screening
Cando
⭐
29
Computational Analysis of Novel Drug Opportunities
Flexpose
⭐
28
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
Amdock Win
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25
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Screenlamp
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18
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Sandres
⭐
14
SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source (GNU General Public License) computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computational tool to explore the scoring function space.
Dockingml
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14
A package for MD, Docking and Machine learning drug discovery pipeline
Sailvina
⭐
9
SailVina重构增强版
Moldrug
⭐
9
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space
Gdock
⭐
6
Protein-Protein Docking using Genetic Algorithm
Getbox Pymol Plugin
⭐
6
A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.
Mmic_docking
⭐
5
Strategy MMIC for molecular docking
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