PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model

A molecule generative model used interaction fingerprint (docking pose) as constraints.

AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Ge…

This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results o…

This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks"

POLYGON VAE For de novo Polypharmacology

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

repository associated to our pipeline for lipid dynamics

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

The Persistence of Vision Raytracer: http://www.povray.org/

12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all

Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

Practical Cheminformatics Tutorials

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)