A model-context-protocol server for molecules.

Additional poses and SQM scoring results for the Wang 2015 dataset of protein-ligand complexes

Multi-domain Distribution Learning for De Novo Drug Design

React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate deterministic transition state structures from reactants and…

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.

Chai-1, SOTA model for biomolecular structure prediction

Automate MD associated calculations

Molecular Library Toolbox

Calculation of water/solvent partition coefficients with Gromacs.

CosolvKit is a versatile tool for cosolvent MD preparation and analysis

Rapid structure-based virtual screening for RNA targets.

Deep learning datasets for RNA 3D and 2.5D structures.

Knowledge-based scoring function for RNA-ligand binding mode predictoin and virtual screening

Thermodynamically Explainable Representations of AI and other black-box Paradigms

FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility

NVIDIA Math Libraries for the Python Ecosystem

Calculate electron density from a solution scattering profile

Official repo of the modular BioExcel version of HADDOCK

Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design

Modelling protein conformational landscape with Alphafold

AlphaFold Meets Flow Matching for Generating Protein Ensembles