12 results found Sort:

ccsb-scripps
AutoDock-GPU ccsb-scripps
110
412
gpl-2.0
15
AutoDock for GPUs and other accelerators
cuda opencl autodock4 gpu-computing multicore-cpu molecular-docking
Created 2019-06-14
1,050 commits to develop branch, last one 13 days ago
AngelRuizMoreno
Jupyter_Dock AngelRuizMoreno
67
260
mit
12
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.
rdkit ledock protein py3dmol autodock openbabel mdanalysis drug-design autodock-vina drug-discovery cheminformatics drug-repurposing jupyter-notebook molecular-docking protein-structure computational-biology
Created 2021-09-10
29 commits to main branch, last one 2 years ago
MolecularAI
DockStream MolecularAI
32
109
apache-2.0
6
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
astrazeneca denovo-design chemoinformatics jupyter-notebook molecular-docking reinforcement-learning
This repository has been archived (exclude archived)
Created 2021-08-02
10 commits to master branch, last one about a year ago
Thinklab-SJTU
awesome-molecular-docking Thinklab-SJTU
6
94
mit
3
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
drugai awesome binding paper-list drug-design awesome-list deep-learning bioinformatics drug-discovery generative-model machine-learning molecular-docking optimal-transport molecular-dynamics protein-ligand-docking ai-aided-drug-discovery geometric-deep-learning drug-protein-interactions equivariant-representations protein-protein-interaction
Created 2022-12-10
34 commits to main branch, last one about a year ago
coleygroup
pyscreener coleygroup
32
86
mit
7
pythonic interface to virtual screening software
ray molecular-docking virtual-screening computational-biology distributed-computing
Created 2020-07-23
387 commits to main branch, last one about a year ago
RMeli
spyrmsd RMeli
7
85
mit
7
📐 Symmetry-corrected RMSD in Python
cadd rmsd docking symmetry drug-discovery molecular-docking computational-biology computational-chemistry computer-aided-drug-design
Created 2019-10-10
604 commits to develop branch, last one 15 days ago
rxdock
rxdock rxdock
19
68
other
2
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 Gi...
cxx cxx11 python docking python3 drug-discovery ligand-screening molecular-docking virtual-screening protein-ligand-docking protein-drug-interactions protein-ligand-interfaces protein-ligand-interactions protein-ligand-binding-conformation
Created 2019-06-26
151 commits to master branch, last one 2 years ago
paiardin
DockingPie paiardin
13
65
gpl-3.0
5
A Consensus Docking Plugin for PyMOL
pymol ligand molecular pymol-plugin pymol-extension molecular-docking molecular-dynamics molecular-modeling
Created 2022-02-14
134 commits to main branch, last one 5 months ago
biocheming
watvina biocheming
13
53
other
4
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
watvina drug-design autodock-vina pharmacophore water-docking molecular-docking
Created 2021-10-29
533 commits to main branch, last one 5 days ago
RyanZR
labodock RyanZR
9
41
mit
3
LABODOCK: A Colab-Based Molecular Docking Tools
plip drug-design google-colab autodock-vina cheminformatics molecular-docking virtual-screening
Created 2022-07-19
8 commits to main branch, last one about a year ago
ci-lab-cz
easydock ci-lab-cz
14
38
bsd-3-clause
4
This repository has no description...
molecular-docking
Created 2022-02-28
189 commits to master branch, last one 5 months ago
DrugBud-Suite
DockM8 DrugBud-Suite
5
34
gpl-3.0
2
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
sbvs docking compchem drug-design drug-discovery cheminformatics molecular-docking virtual-screening molecular-modeling computational-chemistry protein-ligand-interactions cheminformatics-and-compchem
Created 2024-03-12
2,323 commits to main branch, last one 2 months ago