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3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

acp4

AutoCorrelation of Pharmacophore Features

ahoj

Python application for finding apo and holo structures for user-defined protein-ligand interactions

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

ape-gen

auto3d_pkg

clinical-trials

clinical trials annotation - finding drugs that didnt pass outcome due to adverse events

consensus_docking

Consensus the docking poses of up to five docking programs

cpsc330

Blog Post

cpsc330-2021w2

deepicl

Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)

deeplearningexamples

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

deeprank-gnn-esm

Graph Network for protein-protein interface including language model features

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

diffdock-pp

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

difflinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

dpm-solver

Official code for "DPM-Solver: A Fast ODE Solver for Diffusion Probabilistic Model Sampling in Around 10 Steps" (Neurips 2022 Oral)

e3fp

3D molecular fingerprints

einops-exts

Implementation of some personal helper functions for Einops, my most favorite tensor manipulation library ❤️

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

equifold

Official code repository for EquiFold

equivariant-nn-zoo

A library for building equivariant neural networks and a zoo of implementations & examples.

equivariant_electron_density

Generate and predict molecular electron densities with Euclidean Neural Networks

esm

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

espsim

Scoring of shape and ESP similarity with RDKit

fingpt

Data-Centric FinGPT. Open-source for open finance! Revolutionize 🔥 We'll soon release the trained model.

foldingdiff

Diffusion models of protein structure; trigonometry and attention are all you need!

force-energy-qm-calculator-for-proteins-and-ligands-md

Can we create a fast ML-trained QM-based energy/force calculator for proteins and ligand systems?

g-schnet

G-SchNet - a generative model for 3d molecular structures

glide-text2im

GLIDE: a diffusion-based text-conditional image synthesis model