AspirinCode / awesome-AI4MolConformation-MDLinks
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
☆206Updated this week
Alternatives and similar repositories for awesome-AI4MolConformation-MD
Users that are interested in awesome-AI4MolConformation-MD are comparing it to the libraries listed below
Sorting:
- An awesome & curated list of docking papers☆111Updated 2 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆246Updated last year
- ☆200Updated 8 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆182Updated last month
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆158Updated 2 months ago
- ChatMol☆229Updated 2 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆223Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆293Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆122Updated 6 months ago
- Protein-ligand structure prediction☆215Updated 10 months ago
- Plausibility checks for generated molecule poses.☆286Updated this week
- Let LLM run your MDs.☆207Updated last month
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆156Updated 3 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆171Updated last month
- Interface for AutoDock, molecule parameterization☆255Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆130Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆167Updated 7 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆179Updated 3 years ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆259Updated last week
- Diffusion-based all-atom protein generative model.☆198Updated 3 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆144Updated 2 weeks ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆120Updated last week
- Generative modeling of molecular dynamics trajectories☆156Updated last month
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆187Updated 2 months ago
- Masif seed paper repository☆154Updated last year
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆171Updated 3 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆326Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆186Updated last week