3d-generative-sbdd

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

af2_conformations

A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2

af_cluster

Predict multiple protein conformations using sequence clustering and AlphaFold2.

afsample2

Modelling protein conformational landscape with Alphafold

alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles

alphafold

Open source code for AlphaFold.

alphafold-multistate

for noMSA with annotated templated

alphafold2rave

alphafold_finetune

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

autodock-vina

AutoDock Vina

autodock4

bash_kernel

A bash kernel for IPython

binana

BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding. It is useful because accurately characterizing these interactions allows medicinal chemists to assess whether a predicted ligand merits further study. We have also created a BINANA web-browser application.

biopython

Official git repository for Biopython (originally converted from CVS)

book

cf-random

chroma

A generative model for programmable protein design

colabfold

Making Protein folding accessible to all!

diffdock

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

eigenfold

EigenFold: Generative Protein Structure Prediction with Diffusion Models

eunos-1128

Resume

eunos-1128.github.io

My own website made using Jekyll Theme

geekhouse-rooms

geodiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

gms_natcomms_1705932980_data

Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2

illustrate

Biomolecular Illustration Tool

ipymol

Control PyMOL sessions via IPython

irust

Cross Platform Rust Repl

jupyter-lite

lfortran

Official main repository for LFortran