molecular-docking

There are 12 repositories under molecular-docking topic.

ccsb-scripps / AutoDock-GPU
AutoDock for GPUs and other accelerators
molecular-docking autodock4 opencl gpu-computing multicore-cpu cuda
Language:C++ 368
AngelRuizMoreno / Jupyter_Dock
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.
molecular-docking autodock autodock-vina ledock mdanalysis rdkit openbabel cheminformatics computational-biology jupyter-notebook py3dmol protein protein-structure drug-discovery drug-repurposing drug-design
Language:Jupyter Notebook 248
MolecularAI / DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca
Language:Python 101
awesome-molecular-docking
Thinklab-SJTU / awesome-molecular-docking
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
ai-aided-drug-discovery awesome drug-discovery molecular-docking paper-list bioinformatics machine-learning protein-protein-interaction molecular-dynamics binding generative-model drug-design equivariant-representations drug-protein-interactions geometric-deep-learning awesome-list deep-learning optimal-transport protein-ligand-docking drugai
90
coleygroup / pyscreener
pythonic interface to virtual screening software
virtual-screening computational-biology molecular-docking distributed-computing ray
Language:Python 83
RMeli / spyrmsd
📐 Symmetry-corrected RMSD in Python
rmsd symmetry cadd computational-biology computational-chemistry computer-aided-drug-design docking drug-discovery molecular-docking
Language:Python 76
rxdock / rxdock
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]
docking molecular-docking virtual-screening ligand-screening drug-discovery protein-drug-interactions protein-ligand-docking protein-ligand-interactions protein-ligand-binding-conformation protein-ligand-interfaces cxx cxx11 python python3
Language:C++ 68
paiardin / DockingPie
A Consensus Docking Plugin for PyMOL
molecular-modeling pymol pymol-extension pymol-plugin ligand molecular molecular-docking molecular-dynamics
Language:Python 62
biocheming / watvina
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
autodock-vina molecular-docking water-docking drug-design watvina pharmacophore
Language:Jupyter Notebook 48
RyanZR / labodock
LABODOCK: A Colab-Based Molecular Docking Tools
autodock-vina cheminformatics drug-design google-colab molecular-docking plip virtual-screening
Language:Jupyter Notebook 32
radifar / PyPLIF-HIPPOS
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
molecular-docking autodock-vina interaction-fingerprinting virtual-screening drug-discovery
Language:Python 26
MolecularAI / DockStreamCommunity
reinforcement-learning chemoinformatics jupyter-notebook denovo-design astrazeneca molecular-docking
Language:Jupyter Notebook 25
annapurna
filipsPL / annapurna
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
ligand molecular-docking rna scoring small-molecules
Language:Python 19
drug-design / course
drugdesign.org source of truth
bioinformatics cheminformatics database-searching drug-design drug-discovery drugs library-design molecular-dynamics molecular-modeling molecular-similarity protein-ligand qsar structure-activity-relationships molecular-docking
15
NRGlab / FlexAID
Flexible Artificial Intelligence Docking
docking molecular-docking protein-ligand-docking ligand-screening protein-ligand-binding-conformation protein-ligand-interactions protein-ligand-interfaces
Language:C 15
jp43 / DockBox
Python package to facilitate the use of popular docking software
molecular-docking scoring-algorithm consensus-algorithm wrapper-library
Language:Python 14
ailabstw / DockCoV2
A molecular docking pipeline for the drug database against SARS-CoV2
sars-cov-2 drug-database molecular-docking
Language:JavaScript 13
DockM8
DrugBud-Suite / DockM8
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
cheminformatics cheminformatics-and-compchem compchem computational-chemistry docking drug-design drug-discovery molecular-docking molecular-modeling protein-ligand-interactions sbvs virtual-screening
Language:Jupyter Notebook 10
wudangt / awesome-molecular-modeling-and-drug-discovery
A curated list of awesome Molecular Modeling And Drug Discovery 🔥
molecular-modeling alphafold alphafold2 bioinformatics drug-discovery protein-engineering protein-sequence protein-structure structural-biology molecular-docking molecular-evolution molecular-generation
10
rribeiro-sci / pygomodo
GPCRs modeling and docking with python
bioinformatics bioinformatics-pipeline bioinformatics-tool gpcr homology-modeling molecular-docking
Language:Python 9
docktgrid
gmmsb-lncc / docktgrid
Create customized voxel representations of protein-ligand complexes using GPU.
deep-learning molecular-docking scoring-functions binding-affinity virtual-screening voxel-grid
Language:Python 8
OtimusOne / AFPAP
AlphaFold-based Protein Analysis Pipeline
bioinformatics molecular-docking multiqc nextflow pdb pipeline protein python sequence-analysis structure-analysis
Language:Python 8
suleymanselim / MolecularDockingTutorials
Molecular docking scripts for virtual screening studies
molecular-docking drug-discovery virtual-screening-studies molecular-docking-scripts
Language:Perl 7
plainerman / DiffDock-Pocket
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
diffusion-models drug-discovery generative-ai machine-learning molecular-docking computational-biology
Language:Python 6
primaryodors / primarydock
PrimaryOdors.org molecular docker.
gpcr molecular-docking molecular-viewer molecular-visualization olfaction protein-function-prediction protein-ligand-interactions side-chain-orientation path-based-docking side-chain-flexion
Language:C++ 6
thuxugang / opus_rota5
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer
molecular-docking protein-side-chain-modeling protein-structure-prediction
Language:Python 5
BIMSBbioinfo / Compass
Official Implementation of Compass
binding-affinity drug-discovery drug-target-interactions molecular-biology molecular-docking protein-ligand-interactions
Language:Python 4
biodasturchi / docs
📡 Biodasturchi blog website
typescript vitepress-blog vue molecular-biology molecular-docking molecular-dynamics
Language:TypeScript 4
bachelor-thesis
gomax22 / bachelor-thesis
LaTeX Bachelor's Thesis
computational-chemistry latex molecular-docking molecular-interactions convolutional-neural-networks deep-learning
Language:TeX 4
RyanZR / LaBOX
LaBOX: A Grid Box Calculation Tool for Molecular Docking
autodock-vina grid-box molecular-docking search-space chemoinformatics drug-design
Language:Python 4
GoetzParsiegla / Smina-plugin
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.
smina pymol-plugin python3 pymol plugin wsl-ubuntu wsl2 molecular-docking
Language:Python 3
lmorency / NRGsuite
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
molecular-docking protein-ligand-interactions protein-ligand-docking protein-ligand-binding-conformation
Language:Python 3
NRGlab / NRGsuite
NRGsuite is a PyMOL plugin (GUI) for FlexAID
protein-ligand-interactions protein-ligand-docking molecular-docking pymol-plugin
Language:Python 3
marcin-cieslak / mao-qsar
QSAR models and data used for MAO-A and MAO-B virtual screening.
computer-aided-drug-design machine-learning molecular-docking qsar
Language:Python 2
quantori / scip-rdock
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.
docking drug-discovery molecular-docking virtual-screening
Language:C++ 2
ucm-lbqc / polypharm
A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.
computational-chemistry molecular-docking free-energy-calculations polypharmacology
Language:Python 2