fylinhub

p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

BioPrivate

Experiments with Biology and Computer Science

DeepDock

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

Point-Cloud

InteractionGraphNet

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening

machine-learning-for-trading

Code for Machine Learning for Algorithmic Trading, 2nd edition.

AI_for_video_games_demo

This is the code for "Introduction to AI for Video Games" by Siraj Raval on Youtube

Protein-Ligand-Interaction-Graphs

medium-acnn

Affinity2Vec

Drug-target binding affinity prediction using representation learning, graph mining, and machine learning

FAST

Fusion models for Atomic and molecular STructures (FAST)

PredBind

Prediction of Binding Affinities using neuronal networks

RosENet

ml_assignment2

CS-7641-Machine-Learning-Notes

In this repository, I will publish my notes for GaTech's Machine Learning course CS7641.

cs-7641

Assignments for CS7641 Machine Learning

DeepAffinity

Protein-compound affinity prediction through unified RNN-CNN

MDeePred

Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery

clustergrammer-widget

The Clustergrammer interactive Jupyter notebook widget

BAPA

BAPA preprocessing scripts and model

CADD-Scripts

Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta

can-ai-do

Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets

deepchembook

deepchem实践教程

deepchem-slim

DeepChem With Only Small Molecule Code

NAMD_to_CHARMM-GUI

Tutorial for converting NAMD psf/pdb files to CHARMM PSF/CRD (credit attributed where appropriate to the AMAZING humans who developed these scripts)

sklearn-tutorial

py4chemoinformatics

Python for chemoinformatics

kmeans

K-means clustering

raidbattle_memorandum

div_rank

This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the same time optimizing a property score. This algorithm has been used in the re-design of the Novartis screening deck as described in https://dx.doi.org/10.1021/acs.jmedchem.0c01332