Leveraging protein-language models for virtual screening

[NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening

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

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

llama3 implementation one matrix multiplication at a time

This project aim to reproduce Sora (Open AI T2V model), we wish the open source community contribute to this project.

The official PyTorch implementation of Google's Gemma models

Uni-Dock: a GPU-accelerated molecular docking program

Plausibility checks for generated molecule poses.

A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.

Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training" proposed by CarbonSilicon AI.

An open library for the analysis of molecular dynamics trajectories

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

Trax — Deep Learning with Clear Code and Speed

A game theoretic approach to explain the output of any machine learning model.

Speed virtual screening by 50X

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.

RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening

JAX tutorials for PyTorch users

The purpose of this repo is to make it easy to get started with JAX, Flax, and Haiku. It contains my "Machine Learning with JAX" series of tutorials (YouTube videos and Jupyter Notebooks) as well a…

SE(3)-equivariant point cloud networks for virtual screening

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules