A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
☆84Nov 12, 2020Updated 5 years ago
Alternatives and similar repositories for onionnet
Users that are interested in onionnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆37Mar 21, 2021Updated 5 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Mar 24, 2023Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- ☆39Jun 10, 2023Updated 2 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Feb 21, 2021Updated 5 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆105Oct 6, 2020Updated 5 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆24Mar 2, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- This is a machine-learning based protein-ligand scoring function.☆53Oct 16, 2020Updated 5 years ago
- ☆68Jul 28, 2020Updated 5 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆46Aug 30, 2020Updated 5 years ago
- DeltaVina scoring function☆42Apr 7, 2017Updated 9 years ago
- A deep learning framework for molecular docking☆905Feb 26, 2026Updated 2 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆13Jul 27, 2024Updated last year
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆676Oct 30, 2025Updated 6 months ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- ☆41May 22, 2024Updated last year
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 6 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆50Jun 21, 2023Updated 2 years ago
- ☆26Dec 4, 2019Updated 6 years 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…☆189Feb 7, 2022Updated 4 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 2 years ago
- ☆80Feb 26, 2024Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆298Sep 22, 2023Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 9 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆747Jun 19, 2024Updated last year
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- ☆78Apr 7, 2026Updated last month
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆419Apr 30, 2026Updated last week
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆257Sep 22, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆203Feb 12, 2023Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week