Predicting protein-ligand binding sites using deep convolutional neural network
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
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.
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Making Protein folding accessible to all!
Consensus pharmacophore for Drug Design
OFFICIAL: AnteChamber PYthon Parser interfacE
Working with molecular structures in pandas DataFrames
Jupyter widget to interactively view molecular structures and trajectories
Generate Simple Pharmacophore Models with RDKit
PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model
A Mol*-powered 3D viewer for molecular systems, integrated naturally within the MolSysSuite ecosystem.
MD trajectory analysis using protein-ligand Interaction Fingerprints
Dynamic pharmacophore modeling of molecular interactions
Foundation Models for Genomics & Transcriptomics
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