Explore projects

IMPORTANT NOTE: The latest version of AutoGrow (v4) can be found at http://git.durrantlab.com/jdurrant/autogrow4

AutoGrow4 is an open-source program for generating novel drug-like molecules and optimizing preexisting ligands. It uses a genetic algorithm to evolve predicted ligands.

An easy to use, browser-based GUI for running DeepFrag. The goal is to suggest useful chemical changes to a small-molecule ligand that might improve its binding to a protein receptor (i.e., to aid lead optimization).

FpocketWeb is a browser app for identifying pockets on protein surfaces where small-molecule ligands (e.g., drugs) might bind. It runs the fpocket executable entirely in a web browser. The pocket-finding calculations occur on the user’s computer rather than a remote server.

LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.

Prot2Prot is a deep-learning model trained to imitate a Blender/BlendMol-rendered image given a much simpler representation (“sketch”) of a protein surface.

Browser-based, virtual-reality visualization of molecular structures.

A Blender plugin for importing a molecular dynamics trajectory, to take advantage of Blender's advanced rendering features.

Scoria is a Python package for manipulating 3D molecular data.

SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemble path sampling and molecular dynamics simulations to accelerate binding-pocket sampling.

A JavaScript/WebAssembly library that runs Vina in a browser. The calculations take place on the user's own computer. We have incorporated the Webina library into a new web app that helps users setup their docking runs and analyze the results.

WISP is a trajectory analysis tool that calculates and visualizes allosteric pathways.