mattragoza / LiGANLinks
Deep generative models of 3D grids for structure-based drug discovery
☆233Updated 2 years ago
Alternatives and similar repositories for LiGAN
Users that are interested in LiGAN are comparing it to the libraries listed below
Sorting:
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆346Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆249Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- ☆216Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆312Updated 2 years ago
- Trained caffe models☆94Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆443Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆354Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆252Updated 3 months ago
- ☆363Updated 4 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Plausibility checks for generated molecule poses.☆323Updated last month
- active learning for accelerated high-throughput virtual screening☆193Updated last year
- Baselines models for GuacaMol benchmarks☆143Updated last year
- De Novo Drug Design with RNNs and Transformers☆151Updated 10 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 5 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated last month
- ☆225Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆189Updated 4 years ago
- A Euclidean diffusion model for structure-based drug design.☆453Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆210Updated last month
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆166Updated 2 years ago
- CReM: chemically reasonable mutations framework☆245Updated last month
- 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…☆183Updated 3 years ago