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molecular-docking

Here are 74 public repositories matching this topic...

ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators

opencl cuda gpu-computing multicore-cpu molecular-docking autodock4

Updated Nov 15, 2024
C++

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.

cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

Updated Oct 30, 2023
Jupyter Notebook

MolecularAI / DockStream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca

Updated Mar 16, 2023
Python

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.

machine-learning awesome bioinformatics deep-learning binding protein-ligand-docking molecular-dynamics generative-model drug-discovery awesome-list drug-design optimal-transport protein-protein-interaction drug-protein-interactions geometric-deep-learning molecular-docking paper-list equivariant-representations ai-aided-drug-discovery drugai

Updated Feb 23, 2023

coleygroup / pyscreener

pythonic interface to virtual screening software

distributed-computing computational-biology ray virtual-screening molecular-docking

Updated May 3, 2023
Python

RMeli / spyrmsd

📐 Symmetry-corrected RMSD in Python

computational-biology computational-chemistry drug-discovery docking symmetry rmsd cadd molecular-docking computer-aided-drug-design

Updated Nov 18, 2024
Python

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]

python cxx protein-ligand-docking python3 drug-discovery docking ligand-screening protein-ligand-interactions virtual-screening cxx11 protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking protein-drug-interactions

Updated Aug 23, 2022
C++

paiardin / DockingPie

A Consensus Docking Plugin for PyMOL

pymol-plugin molecular-dynamics pymol molecular ligand molecular-modeling molecular-docking pymol-extension

Updated Jun 10, 2024
Python

biocheming / watvina

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

drug-design pharmacophore molecular-docking autodock-vina water-docking watvina

Updated Oct 29, 2024
Jupyter Notebook

RyanZR / labodock

LABODOCK: A Colab-Based Molecular Docking Tools

cheminformatics drug-design virtual-screening google-colab molecular-docking autodock-vina plip

Updated Jan 28, 2024
Jupyter Notebook

ci-lab-cz / easydock

molecular-docking

Updated Jul 26, 2024
Python

DockM8

DrugBud-Suite / DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

cheminformatics computational-chemistry compchem drug-discovery docking drug-design protein-ligand-interactions virtual-screening molecular-modeling molecular-docking sbvs cheminformatics-and-compchem

Updated Sep 30, 2024
Jupyter Notebook

radifar / PyPLIF-HIPPOS

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

drug-discovery virtual-screening molecular-docking autodock-vina interaction-fingerprinting

Updated Aug 15, 2023
Python

MolecularAI / DockStreamCommunity

reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca

Updated Mar 16, 2023
Jupyter Notebook

plainerman / DiffDock-Pocket

Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility

machine-learning computational-biology drug-discovery molecular-docking diffusion-models generative-ai

Updated Jul 16, 2024
Python

annapurna

filipsPL / annapurna

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

scoring rna ligand molecular-docking small-molecules

Updated Apr 5, 2024
Python

drug-design / course

drugdesign.org source of truth

bioinformatics cheminformatics molecular-dynamics drug-discovery drugs drug-design qsar molecular-modeling molecular-similarity molecular-docking library-design protein-ligand database-searching structure-activity-relationships

Updated Feb 18, 2024

NRGlab / FlexAID

Flexible Artificial Intelligence Docking

protein-ligand-docking docking ligand-screening protein-ligand-interactions protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking

Updated Aug 23, 2021
C

jp43 / DockBox

Python package to facilitate the use of popular docking software

wrapper-library consensus-algorithm scoring-algorithm molecular-docking

Updated Jun 1, 2023
Python

BIMSBbioinfo / CompassDock

Official Implementation of CompassDock

drug-discovery molecular-biology protein-ligand-interactions molecular-docking drug-target-interactions binding-affinity

Updated Oct 8, 2024
Python

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