Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Official repository for the Deep Docking protocol

pythonic interface to virtual screening software

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

Open-source protein-based pharmacophore modeling software

screenlamp is a Python toolkit for hypothesis-driven virtual screening

V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

Open source code for DyScore

Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.

Ligand-based Virtual Screening using Deep Learning

A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and noncovalent bond network. Raschka et al. (2016) Proteins: Structure, Function, and Bioinformatics

Generate customized voxel representations of protein-ligand complexes using GPU.

Reaction-informed Fusion of Fragments (RiFF

The official repository for the CBM paper "Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening".

Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!

Rational Protein Design with Unnatural Amino Acids (the RPDUAA program)

Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.