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

AutoDock for GPUs and other accelerators

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

Create customized voxel representations of protein-ligand complexes using GPU.

A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.

This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.

PrimaryOdors.org molecular docker.

📐 Symmetry-corrected RMSD in Python

A curated list of FREE courses available online from top universities of the world on Computational Biology and Bioinformatics.

Automated pipeline for pharmacophore based virtual screening using the interface of pharmit interactive exploration of chemical space and ADMET analysis using ADMETLAB 2.0 API

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

OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer

A Consensus Docking Plugin for PyMOL

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

GPCRs modeling and docking with python

drugdesign.org source of truth

LABODOCK: A Colab-Based Molecular Docking Tools

SerenaRosi's GitHub page

Mathematical Modeling from the "Fiber-Eater" project, for the iGEM Design League Competition 2023.

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.