Predicting protein-ligand binding sites using deep convolutional neural network
OFFICIAL: AnteChamber PYthon Parser interfacE
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Working with molecular structures in pandas DataFrames
Jupyter widget to interactively view molecular structures and trajectories
Consensus pharmacophore for Drug Design
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.
Making Protein folding accessible to all!
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
PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model
Generate Simple Pharmacophore Models with RDKit
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