OptiMaL-PSE-Lab / DeepDock
Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
☆172Updated 3 years ago
Alternatives and similar repositories for DeepDock:
Users that are interested in DeepDock are comparing it to the libraries listed below
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆228Updated 10 months ago
- Protein-ligand structure prediction☆212Updated 7 months ago
- ☆124Updated 2 years ago
- Python3 translation of AutoDockTools☆114Updated 9 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆173Updated last week
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆103Updated this week
- Protein Ligand INteraction Dataset and Evaluation Resource☆211Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆167Updated 3 months ago
- Diffusion model based protein-ligand flexible docking method☆101Updated 4 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆136Updated 2 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆132Updated 5 months ago
- ☆107Updated 7 months ago
- A compilation of deep learning methods for protein design☆97Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆223Updated 2 months ago
- Geometric deep learning method to predict protein binding interfaces from a protein structure.☆122Updated last year
- Open source code for TankBind. Galixir Tenchnologies☆153Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆106Updated 4 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Official repository for the Deep Docking protocol☆117Updated last year
- ☆114Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆171Updated last week
- Plausibility checks for generated molecule poses.☆265Updated last week
- ☆121Updated last year
- Masif seed paper repository☆146Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆282Updated 11 months ago
- Awesome De novo drugs design papers☆86Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆102Updated 4 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆179Updated last month
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆202Updated last year