GitHub topics: docking
rdk/p2rank
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
Language: Groovy - Size: 676 MB - Last synced at: about 24 hours ago - Pushed at: about 1 month ago - Stars: 343 - Forks: 49
abdes/DroidNet
“DroidNet” is a robust suite of sub-projects for WinUI app development, focusing on automation and quality assurance. Its modular architecture makes it a powerful tool for developers working with WinUI and Windows App SDK.
Language: C++ - Size: 8.77 MB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 9 - Forks: 0
scipion-chem/scipion-chem-rosetta
Scipion framework plugin for the use of tools provided in the Rosetta software suite. Currently it has protocols for the use of the Rosetta DARC docking software
Language: Python - Size: 347 KB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 0 - Forks: 0
DevExpress-Examples/winforms-docking-display-custom-header-buttons
Display custom header buttons in a dock panel.
Language: C# - Size: 76.2 KB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 1 - Forks: 2
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Language: Python - Size: 11.6 MB - Last synced at: 1 day ago - Pushed at: 10 days ago - Stars: 441 - Forks: 85
stevnBasbak/CDOCKER-a-concensus-docking-tool
A bash based concencus molecular docking tool, combining different docking tools with advanced data analysis to provide insight in molecule - receptor docking.
Language: Python - Size: 7.82 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0
githubuser0xFFFF/Qt-Advanced-Docking-System Fork of mfreiholz/Qt-Advanced-Docking-System
Advanced Docking System for Qt
Language: C++ - Size: 27.2 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 2,254 - Forks: 647
SidSin0809/hdock-analysis-pipeline
A fully automated pipeline for parsing, scoring, and visualizing HDOCK protein–peptide docking results
Language: Python - Size: 39.1 KB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 0 - Forks: 0
Dirkster99/AvalonDock
Our own development branch of the well known WPF document docking library
Language: C# - Size: 3.08 MB - Last synced at: 4 days ago - Pushed at: about 1 year ago - Stars: 1,561 - Forks: 336
andrewauclair/ModernDocking
Modern docking framework for Java Swing
Language: Java - Size: 7.16 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 133 - Forks: 25
maabuu/posebusters
Plausibility checks for generated molecule poses.
Language: Python - Size: 3.86 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 314 - Forks: 18
MauricioCafiero/CafChem
Libraries/modules for the CafChem tools for computational chemistry/drug design.
Language: Jupyter Notebook - Size: 42.1 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 0 - Forks: 1
Krypton-Suite/Standard-Toolkit
An update to Component factory's krypton toolkit to support .NET Framework 4.6.2 - 4.8.1 to .NET 8 - 9
Language: C# - Size: 55.7 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 522 - Forks: 71
wieslawsoltes/Dock
A docking layout system.
Language: C# - Size: 302 MB - Last synced at: 7 days ago - Pushed at: 13 days ago - Stars: 1,217 - Forks: 129
amjjbonvin/haddocking.github.io Fork of haddocking/haddocking.github.io
Webpage of the HADDOCK group
Language: HTML - Size: 890 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0
haddocking/haddock3
Official repo of the modular BioExcel version of HADDOCK
Language: Python - Size: 592 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 181 - Forks: 50
lightdock/lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Language: Python - Size: 93.4 MB - Last synced at: 1 day ago - Pushed at: 2 months ago - Stars: 353 - Forks: 47
caduandrade/docking_flutter
Docking view for Flutter
Language: Dart - Size: 706 KB - Last synced at: 6 days ago - Pushed at: 22 days ago - Stars: 57 - Forks: 27
mathuo/dockview
Zero dependency Docking Layout Manager. Supports Vanilla TypeScript, React and Vue.
Language: TypeScript - Size: 187 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 2,714 - Forks: 115
haddocking/BM5-clean
Docking benchmark 5 - cleaned and ready to use for HADDOCK
Language: Roff - Size: 126 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 14 - Forks: 6
scipion-chem/scipion-chem-autodock
Scipion framework plugin for the use of tools provided by Autodock software suite
Language: Python - Size: 2.76 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 1 - Forks: 1
RMeli/gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Language: Python - Size: 32.7 MB - Last synced at: 2 days ago - Pushed at: 6 months ago - Stars: 69 - Forks: 7
GaIIery/imgui98-sample
demo project for imgui98, running on win32/dx9
Language: C++ - Size: 11.7 KB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 1 - Forks: 0
oddt/oddt
Open Drug Discovery Toolkit
Language: Python - Size: 45.8 MB - Last synced at: 19 days ago - Pushed at: over 2 years ago - Stars: 446 - Forks: 122
NRGlab/FlexAID
Flexible Artificial Intelligence Docking
Language: C++ - Size: 1.11 MB - Last synced at: 11 days ago - Pushed at: 12 days ago - Stars: 17 - Forks: 14
Col-E/BentoFX
A docking system for JavaFX
Language: Java - Size: 516 KB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 30 - Forks: 1
RMeli/spyrmsd
📐 Symmetry-corrected RMSD in Python
Language: Python - Size: 787 KB - Last synced at: 2 days ago - Pushed at: 20 days ago - Stars: 101 - Forks: 9
Adanos020/egui_dock
Docking support for egui – an immediate-mode GUI library for Rust
Language: Rust - Size: 3.27 MB - Last synced at: 24 days ago - Pushed at: about 2 months ago - Stars: 530 - Forks: 96
carlocamilloni/Structural-Bioinformatics
This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3lab/ibm3202
Language: Jupyter Notebook - Size: 324 MB - Last synced at: 18 days ago - Pushed at: 5 months ago - Stars: 80 - Forks: 15
conradhuebler/curcuma
Simple small molecular docking and conformation filtering tool.
Language: C++ - Size: 3.08 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 13 - Forks: 3
pritampanda15/PandaDock
PandaDock: A Physics-Based Molecular Docking using Python
Language: HTML - Size: 87.3 MB - Last synced at: about 16 hours ago - Pushed at: about 1 month ago - Stars: 73 - Forks: 17
node-projects/dock-spawn-ts
A TypeScript HTML Docking Framework (fork of dock-spawn)
Language: JavaScript - Size: 3.76 MB - Last synced at: 29 days ago - Pushed at: 5 months ago - Stars: 140 - Forks: 32
ale94mleon/moldrug
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
Language: Python - Size: 104 MB - Last synced at: 1 day ago - Pushed at: 28 days ago - Stars: 37 - Forks: 7
quantori/scip-smina
Smina is fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. This fork of Smina adds changes that allow it to run as a part of DockingFactory.
Language: C++ - Size: 2.84 MB - Last synced at: 15 days ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0
Wenveo/AakStudio.Shell.UI.Themes.AvalonDock 📦
AakStudio.Shell.UI Themes for AvalonDock
Language: C# - Size: 568 KB - Last synced at: 15 days ago - Pushed at: over 2 years ago - Stars: 38 - Forks: 9
yuto-trd/ReDocking
Docking UI library for Avalonia like JetBrains IDEs.
Language: C# - Size: 473 KB - Last synced at: about 8 hours ago - Pushed at: 4 months ago - Stars: 71 - Forks: 0
davidkastner/pyQMMM
Collection of tools for running MD, QM, and QM/MM calculations
Language: Python - Size: 17.9 MB - Last synced at: 8 days ago - Pushed at: about 2 months ago - Stars: 18 - Forks: 8
glomex/glomex-dialog
A dialog web component that allows docking a video player or putting it in a lightbox
Language: JavaScript - Size: 360 KB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 1
Valdes-Tresanco-MS/AMDock
(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Language: Python - Size: 19.8 MB - Last synced at: 9 days ago - Pushed at: about 2 years ago - Stars: 70 - Forks: 19
Amarkar7/AutoDockVina_BatchDocking
A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.
Language: Python - Size: 13.7 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0
Wenveo/AakStudio.Shell.UI 📦
Wpf control styles and themes of AakStudio
Language: C# - Size: 669 KB - Last synced at: about 1 month ago - Pushed at: over 2 years ago - Stars: 55 - Forks: 15
dptech-corp/Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
Language: C++ - Size: 75.6 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 239 - Forks: 51
KyGao/awesome-docking
An awesome & curated list of docking papers
Size: 2.01 MB - Last synced at: about 1 month ago - Pushed at: 6 months ago - Stars: 113 - Forks: 9
twoXes/awesome-structural-bioinformatics
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
Language: Python - Size: 31.1 MB - Last synced at: 7 days ago - Pushed at: over 2 years ago - Stars: 72 - Forks: 10
emmelievanderveer/ACMDD
Code used in the elective course Advanced Computational Methods in Drug Discovery: AI and Physics-Based Simulations at Leiden University.
Language: Jupyter Notebook - Size: 39.5 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
moonblume/hERG_predictor
Prediction and Understanding of hERG Inhibition using Machine Learning and Structure-Based Drug Design
Size: 0 Bytes - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
QizhiPei/FABind
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
Language: Python - Size: 43.2 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 134 - Forks: 15
VaAndCob/iPod-Smart-Charge
4 in 1 Charging Station for iPod iPhone 30 pin with smart features
Size: 2.58 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
DevExpress-Examples/winforms-docking-hide-dock-panel-caption
This example demonstrates how to completely hide the dock panel caption.
Language: Visual Basic .NET - Size: 88.9 KB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 0 - Forks: 0
scipion-chem/scipion-chem-schrodinger
Scipion framework plugin for the use of tools provided by Schrodinger software suite
Language: Python - Size: 504 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 2
lmdu/dockey
an integrated tool for molecular docking and virtual screening
Language: Python - Size: 23.9 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 68 - Forks: 12
cesartejido/TFG-Herramienta-Medicina-de-Precision
Predicción de estructuras proteicas mutadas con AlphaFold y simulación de interacción con fármacos para medicina personalizada.
Language: Jupyter Notebook - Size: 218 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0
mfreiholz/Qt-Advanced-Docking-System
Advanced Docking System for Qt
Language: C++ - Size: 486 KB - Last synced at: 3 months ago - Pushed at: about 1 year ago - Stars: 786 - Forks: 822
dannybanno/ImGui-OpenGL-Docking
ImGui application showing the implementation of Docking
Language: C++ - Size: 1.02 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0
DeepRank/deeprank 📦
This repository has been integrated in https://github.com/DeepRank/deeprank2
Language: Python - Size: 105 MB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 145 - Forks: 25
gcorso/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Language: Python - Size: 211 MB - Last synced at: 3 months ago - Pushed at: 4 months ago - Stars: 1,249 - Forks: 300
lan-codes/Benchmark_VS
Integrating Machine Learning-Based Pose Sampling with Established Scoring Functions for Virtual Screening
Language: Jupyter Notebook - Size: 6.28 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 6 - Forks: 0
GiovanniMerici/Autodock-Vina
Simple pipeline to execute molecular docking experiments
Language: Jupyter Notebook - Size: 4.54 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 5 - Forks: 0
ram-compbio/CANDO
Computational Analysis of Novel Drug Opportunities
Language: Python - Size: 12.1 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 36 - Forks: 11
RobinPerris/DarkUI
Dark themed control and docking library for .NET WinForms.
Language: C# - Size: 1.01 MB - Last synced at: 4 months ago - Pushed at: over 2 years ago - Stars: 858 - Forks: 191
MengwuXiao/GetBox-PyMOL-Plugin
A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.
Language: Python - Size: 2.73 MB - Last synced at: 4 months ago - Pushed at: over 6 years ago - Stars: 93 - Forks: 22
rasbt/screenlamp
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Language: Python - Size: 6.08 MB - Last synced at: 4 months ago - Pushed at: over 7 years ago - Stars: 25 - Forks: 11
nicholas-karr/MonitorRotationMemory
Applies monitor rotations to fix sideways laptop docking.
Language: C++ - Size: 41 KB - Last synced at: 4 months ago - Pushed at: 5 months ago - Stars: 2 - Forks: 0
quantaosun/labodock_binder
Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.
Language: Jupyter Notebook - Size: 1.47 MB - Last synced at: 2 days ago - Pushed at: 5 months ago - Stars: 5 - Forks: 3
pritampanda15/Structify-Chemical-Structure-Converter
Structify is a lightweight and efficient tool for converting chemical structure file formats. Structify simplifies the process of converting between formats commonly used in computational chemistry and molecular docking workflows.
Language: Python - Size: 904 KB - Last synced at: about 16 hours ago - Pushed at: 6 months ago - Stars: 4 - Forks: 0
Lokyyn/Lucid
A WinForms Control Library with Theming, Docking and custom controls
Language: C# - Size: 1.29 MB - Last synced at: 5 days ago - Pushed at: about 1 year ago - Stars: 13 - Forks: 2
KrumkachevaLab/EPR-BindingSite
Identification of Protein-Ligand Binding Sites using dipolar EPR data
Language: Jupyter Notebook - Size: 5.56 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 1 - Forks: 0
zebulon75018/vcterm
Terminal with docking as Visual Code and integrating with helpfull features...
Language: C++ - Size: 1.69 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 37 - Forks: 0
uulm-mrm/dynamic_objective_mpc
This repository contains the code of the IV2025 paper called "Dynamic Objective MPC for Motion Planning of Seamless Docking Maneuvers"
Language: Python - Size: 185 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 3 - Forks: 0
mrueda/ALiBERO 📦
Software for performing Automatic Ligand-guided Backbone Ensemble Receptor Optimization with ICM
Language: Perl - Size: 2.28 MB - Last synced at: 3 months ago - Pushed at: over 9 years ago - Stars: 3 - Forks: 0
octavian-ganea/equidock_public
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
Language: Roff - Size: 112 MB - Last synced at: 5 months ago - Pushed at: almost 2 years ago - Stars: 239 - Forks: 59
matsunagalab/differentiable
test-bed for differentiable parameter optimization of molecular systems
Language: MAXScript - Size: 736 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
bibymaths/poster_nscb16
Identification of Potential Lead Molecule for Schizophrenia Through Docking-Based Approach
Size: 3.98 MB - Last synced at: 2 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
ngmsonvn/GBC-NP
Network pharmacology & Molecular docking of Green Bean Coffee for anti-obesity.
Language: Jupyter Notebook - Size: 2.88 MB - Last synced at: 5 months ago - Pushed at: 7 months ago - Stars: 0 - Forks: 0
jqntn/imgui98-sample
demo project for imgui98, running on win32/dx9
Language: C++ - Size: 10.7 KB - Last synced at: 3 months ago - Pushed at: 6 months ago - Stars: 2 - Forks: 0
MobleyLab/drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Language: Jupyter Notebook - Size: 576 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 151 - Forks: 43
baker-laboratory/PLACER
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
Language: Python - Size: 91 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 94 - Forks: 14
Flix01/imgui Fork of ocornut/imgui
Dear ImGui Addons Branch = plain unmodified dear imgui plus some extra addon.
Language: C++ - Size: 170 MB - Last synced at: 4 months ago - Pushed at: about 3 years ago - Stars: 401 - Forks: 36
Prospero1988/AutoDock_vina_pipeline
This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally
Language: Python - Size: 18.8 MB - Last synced at: 5 months ago - Pushed at: 6 months ago - Stars: 4 - Forks: 1
abdulsalam-bande/swifty
This is a work to improve molecular docking speed. Normally docking a ligand on a target protein is done with some very complex functions and it is often slow. This work uses Neural Networks to model ligands on target proteins to measure whether they are active or not.
Language: Python - Size: 8.29 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 1
svenpaulsen/ts3client-dockwidget-plugin
TeamSpeak 3 Client Dock Widgets Plugin
Language: C++ - Size: 13.7 KB - Last synced at: 4 months ago - Pushed at: about 2 years ago - Stars: 12 - Forks: 3
lightdock/lightdock-python2.7
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Language: C++ - Size: 64 MB - Last synced at: 3 days ago - Pushed at: over 5 years ago - Stars: 24 - Forks: 9
UnixJunkie/MMO
Molecular Mechanics in OCaml
Language: OCaml - Size: 1.55 MB - Last synced at: 5 months ago - Pushed at: 8 months ago - Stars: 7 - Forks: 0
wieslawsoltes/AvaloniaDockApplication 📦
Sample Dock application.
Language: C# - Size: 172 KB - Last synced at: 8 months ago - Pushed at: almost 3 years ago - Stars: 67 - Forks: 12
DrugBud-Suite/DockM8
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Language: Jupyter Notebook - Size: 246 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 36 - Forks: 5
raad1masum/ParrotNAV
🛸 An autonomous spacecraft docking system.
Language: Python - Size: 18.7 MB - Last synced at: 5 months ago - Pushed at: over 4 years ago - Stars: 4 - Forks: 1
bogrum/DockSpot
Ensemble docking tool project...
Language: Jupyter Notebook - Size: 722 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
GiatrasKon/PTEN-MolecularDynamics-DrugDesign
Comprehensive molecular dynamics simulations and drug design analysis for PTEN protein: workflows include protein dynamics, binding site detection, ligand screening, and filtering for therapeutic discovery.
Language: Jupyter Notebook - Size: 40.9 MB - Last synced at: 5 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0
gautammalik-git/AutoDock-GPU-Pipeline
This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.
Language: Python - Size: 43.9 KB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 3 - Forks: 0
azevedolab/sandres
SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source 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
Language: Python - Size: 419 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 17 - Forks: 8
XieResearchGroup/Physics-aware-Multiplex-GNN
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Language: Python - Size: 1.43 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 54 - Forks: 10
matsunagalab/capsid
Capsid tiling study
Language: Jupyter Notebook - Size: 795 MB - Last synced at: 6 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0
TOBAM-Group/mydoggy
A Java docking framework for use in cross-platform Swing applications
Language: Java - Size: 6.48 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 1 - Forks: 3
bshoshany/UltraDocker
A simple AutoHotkey script for easy docking of windows, aimed primarily at ultrawide monitors.
Language: AutoHotkey - Size: 2.88 MB - Last synced at: 6 months ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 0
cch1999/posecheck
Pose checks for 3D Structure-based Drug Design methods
Language: Python - Size: 35.4 MB - Last synced at: 11 months ago - Pushed at: about 1 year ago - Stars: 69 - Forks: 6
lbqc-uesb/biopep
Search, molecular modeling and molecular docking of peptides.
Language: Python - Size: 34.9 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 2 - Forks: 0
salilab/foxsdock
Web service for macromolecular docking with SAXS profiles
Language: Python - Size: 1.77 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 2 - Forks: 1
felbsn/NetDock.WPF
a modern docking windows approach for wpf
Language: C# - Size: 32.2 KB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 7 - Forks: 0
rglez/stdock_old
Effortless Integration of STD NMR Data and Docking Simulations
Language: Python - Size: 3.91 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
rivas-lab/Smiles2Dock
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking
Language: Python - Size: 218 MB - Last synced at: 9 months ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 0
