google-research / protein-ligand-binding-free-energy-calculations
☆13Updated 2 years ago
Alternatives and similar repositories for protein-ligand-binding-free-energy-calculations
Users that are interested in protein-ligand-binding-free-energy-calculations are comparing it to the libraries listed below
Sorting:
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- ☆30Updated 2 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆10Updated 5 years ago
- The OpenMM Cookbook and Tutorials☆43Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆70Updated last year
- Molecular Reinforcement Learning☆13Updated 2 years ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆45Updated 3 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆53Updated 2 months ago
- Useful functions for working with small molecules☆50Updated 3 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆58Updated last year
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆60Updated 11 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆23Updated 11 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- ☆48Updated 4 months ago
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆44Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- Machine learning for molecular dynamics☆13Updated 4 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- The Enhanced Database of Interacting Protein Structures for Interface Prediction☆49Updated last year
- ☆53Updated 2 weeks ago
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆32Updated last month
- molecule design for fluorescence☆12Updated 3 years ago
- Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic b…☆34Updated last week