OptiMaL-PSE-Lab / DeepDockLinks
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
☆186Updated 3 years ago
Alternatives and similar repositories for DeepDock
Users that are interested in DeepDock are comparing it to the libraries listed below
Sorting:
- Python3 translation of AutoDockTools☆128Updated last year
- Official repository for the Deep Docking protocol☆123Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆228Updated last month
- ☆131Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆267Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 2 weeks ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆219Updated last year
- Protein-ligand structure prediction☆229Updated 2 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆151Updated last week
- ☆125Updated last year
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- ☆218Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- ☆133Updated 4 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆214Updated 3 weeks ago
- Open source code for TankBind. Galixir Tenchnologies☆168Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆170Updated 2 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆254Updated 4 months ago
- Geometric deep learning method to predict protein binding interfaces from a protein structure.☆146Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆194Updated 8 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆200Updated 6 months ago
- Masif seed paper repository☆160Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆199Updated last month
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆173Updated 7 months ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆255Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- ☆131Updated 6 years ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆112Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 2 months ago
- An awesome & curated list of docking papers☆117Updated 7 months ago