Molecular Dynamics Simulations (Tutorials)

Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2

lapras.com 公式MCP Server

Use AutoDock for Ligand-based Virtual Screening

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

The public versio

Server for torsional analysis of molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

A Platform for Laboratory Automation.

Automated Adaptive Absolute alchemical Free Energy calculator

faster docking

A Python implementation of global optimization with gaussian processes.

Reduce - tool for adding and correcting hydrogens in PDB files

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

Python3 translation of AutoDockTools

Google Authenticator link demo for Python

bioinformatics tools running on modal

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

Diffusion-based molecule conformer generation

Alchemical mutation scoring map

Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2

OpenFE: automated feature generation with expert-level performance

COATI: multi-modal contrastive pre-training for representing and traversing chemical space

Protein-ligand structure prediction