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2023_pdbe-api-training

Interactive Python notebooks for PDBe API training

3t

Tiered Tensor Transform (3T) multi-scale protein-ligand complex pocket structure generation & drug screening

bashdeneme

binding-free-energy-prediction-pdbbind_refined_dataset

Binding Free Energy Prediction of Protein Ligand complex - PDBBIND refined dataset

biobb_wf_protein-complex_md_setup

This tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb).

comprehensive_crm

Time Series Forecast with Prophet, VARMAX and LSTM

datascience.jl

Data Science in Julia course for JuliaAcademy.com, taught by Huda Nassar

deep-protein-structure-modeling

This repository is about prediction of tertiary structure of proteins from the primary structure of proteins (sequences of amino acids). So here, I'm trying to build a neural network that can input sequence of amino acids and output 3D structure of proteins (coordinates of major atoms in proteins that define the overall shape of the protein).

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

dgl-lifesci

Python package for graph neural networks in chemistry and biology

directedacyclicgraphs.jl

Infrastructure for Directed Acyclic Graphs in Julia

dlscore

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity

docking

My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock, MD with Charmm GUI and QSAR etc, never expect the format is perfect.

dockingml

A package for MD, Docking and Machine learning drug discovery pipeline

dowker-complex-based-ml

dt255-lab5

SageMath in 10 Minutes

dti_pdbbind

finbert

Financial Sentiment Analysis with BERT

globalaihub-python-homework

globalaihubpythonhomework

gnn_dove

Code for "Protein Docking Model Evaluation by Graph Neural Networks"

graphscoredta

A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

hodgelaplacians

Hodge/Bochner Laplacians of simplicial complexes, their spectra, higher-order diffusion and random walks

jupyter_dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

machine-learning-pathway

metadata.jl

Metadata for registered Julia packages up to Julia v0.6. No longer maintained. Please see https://github.com/JuliaRegistries/General instead.

onionnet-pdb_bind_2016

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction

pdb_bind