Full automation of relative protein-ligand binding free energy calculations in GROMACS

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

chemalot: a command-line cheminformatics open-source package

WebGL accelerated JavaScript molecular graphics library

Google Colab Tutorials for IBM3202

A modern and intuitive terminal-based text editor

Cloud-based molecular simulations for everyone

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

A curated collection of Nextflow implementation patterns

Extract ligand binding sites from PDB. Match the binding sites to de novo scaffolds.

This is the main code library

Software tools for fragment-based drug discovery (FBDD)

A dependency-free cross-platform swiss army knife for PDB files.

A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files

Repository containing the data set, analysis results and scripts associated with our manuscript on "Interface Refinement of Low-to-Medium Resolution Cryo-EM Complexes using HADDOCK2.4"

Set of useful HADDOCK utility scripts

Code for the OOMMPPAA and WONKA projects

A metric for computing the number of atomic clashes in an input structure that are more extreme than clashes in native proteins

Octanol-water logP predictions with YANK as reference calculations for SAMPL6 logP Challenge.

Docking into kinases.

Structure-informed machine learning for kinase modeling

a molecular descriptor calculator

machine learning, molecular descriptor

Scripts and input files associated with docking and free energy calculations for the COVID Moonshot

PDBFixer fixes problems in PDB files

suite of functions to prepare simulations (docking, free energy) for use with folding at home.