multi-category predictor of protein-protein interactions

AlphaLink2: Integrating crosslinking MS data into Uni-Fold-Multimer

Pipeline for protein-protein interaction prediction

IAP Desktop is a Windows application that provides zero-trust Remote Desktop and SSH access to Linux and Windows VMs on Google Cloud.

Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.

AutoDock Vina

FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.

FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

A Consensus Docking Plugin for PyMOL

A deep learning framework for molecular docking

Pose checks for 3D Structure-based Drug Design methods

NVIDIA BioNeMo blueprint for generative AI-based virtual screening

DL models to test added value of using generated complex data for affinity prediction

Open source code for TankBind. Galixir Tenchnologies

Web client code for the MongoChem project

Demo plugin for PyMOL with PyQt

Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction

InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.

Collected scripts for Pymol

PDBFixer fixes problems in PDB files

Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"

Official repository for the Deep Docking protocol

Automated QSAR based on multiple small molecule descriptors

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

The Rosetta Bio-macromolecule modeling package.

AI-powered Virtual Screening