A deep learning framework for molecular docking

🔥 PyTorch implementation of GNINA scoring function for molecular docking

Paper for release

Semi-automatic identification of pharmacophore features from unbound receptor structure using gnina fragment docking

Knowledge distillation pipeline for GNINA

GNINA-Powered Virtual Screening

A Docker image that contains gnina and its dependencies.

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Tensorflow implementation of gnina models

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🤗 Hugging Face space for gnina-torch 🔥

Using GNINA scoring function to rank the pose

Autonomous AI agent for de novo drug design orchestrating generative mutation, ADME/Tox prediction, and 3D Vina/GNINA docking.

A fully automated, dynamic molecular docking pipeline integrating P2Rank for pocket detection and GNINA for high-accuracy docking with a smart bio-physics filter.

This code generates 200 random modifications to the SPD304 inhibitor by adding functional groups to its indole moiety and batch docks them to TNF-a in Autodock Vina GNINA.

A modular pipeline for predicting RNA secondary and tertiary structures, docking small-molecule ligands, and scoring RNA-ligand interactions using GNINA, FARFAR2, and AI models like GraphBind. Focused on RNA therapeutics and structure-based design.

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This is a command to perform docking using gnina for 10 iterations and calculate the mean RMSD of those iterations.

GNINA para todos

Config files for my GitHub profile.

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Gnina : Get Protein Ligand Docking Pose & Interaction Affinity

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Structure-based virtual screening pipeline for MAO-B inhibitors using GNINA, including docking, scoring, and result analysis.

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Config files for my GitHub profile.

Config files for my GitHub profile.