clvnmng

3DLinker

abdockgen

alphafold_finetune

Python code for fine-tuning AlphaFold to perform protein-peptide binding predictions

ATOMRefine

3D equivariant neural networks for all-atom refinement of protein tertiary structures

ATSE

Code for paper "ATSE: a peptide toxicity predictor by exploiting structural and evolutionary information based on graph neural network and attention mechanism"

AttnPacker

Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"

BindingSitesFromFragments

De novo design of small molecule binding sites into proteins

bindPredict

Prediction of binding residues for metal ions, nucleic acids, and small molecules.

BusinessRequirements

Loan Evaluation

DiffusionProteinLigand

clvnmng/DiffusionProteinLigand

clvnmng/ATOMRefine

3D equivariant neural networks for all-atom refinement of protein tertiary structures

clvnmng/AttnPacker

Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"

clvnmng/DeepRMSD-Vina_Optimization

DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.

clvnmng/diffab

✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)

clvnmng/EGHN

[NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".

clvnmng/equi_self_attn

clvnmng/equifold

Official code repository for EquiFold

clvnmng/EquiPPIS

E(3) equivariant graph neural network for PPI site prediction

clvnmng/equivariant_electron_density

Generate and predict molecular electron densities with Euclidean Neural Networks

clvnmng/FastFold

Optimizing AlphaFold Training and Inference on GPU Clusters

clvnmng/foldingdiff

Diffusion models of protein structure (and sequence)

clvnmng/GBPNet

clvnmng/genie

De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds

clvnmng/GenZProt

clvnmng/GMAE

Graph Masked Autoencoders

clvnmng/int2cart

Building more accurate protein structures from backbone torsion angles

clvnmng/MoLPC

Modelling of Large Protein Complexes

clvnmng/One-sentence_Diffusion_summary

The repo for studying and sharing diffusion models.

clvnmng/PEER_Benchmark

PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)

clvnmng/PiFold

clvnmng/pre-training-via-denoising

Official implementation of pre-training via denoising for TorchMD-NET

clvnmng/protein_holography

Code for holographic machine learning of proteins

clvnmng/rgn2

clvnmng/RSA

Retrieved Sequence Augmentation for Protein Representation Learning

clvnmng/SQUID

Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

clvnmng/TankBind

Open source code for TankBind. Galixir Tenchnologies

clvnmng/targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

clvnmng/terminator_public

Neurally-derived Potts models for protein design, inspired by dTERMen

clvnmng/TransFun

Transformer for protein function prediction