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:
- ☆38Mar 21, 2021Updated 5 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Mar 24, 2023Updated 3 years ago
- ☆40Jun 10, 2023Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆32Dec 2, 2024Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆28Mar 2, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆16Aug 14, 2019Updated 7 years ago
- 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…☆106Oct 6, 2020Updated 6 years ago
- DeltaVina scoring function☆43Apr 7, 2017Updated 9 years ago
- This is a machine-learning based protein-ligand scoring function.☆56Oct 16, 2020Updated 6 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆51Jul 22, 2026Updated 3 months ago
- ☆26Jul 23, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- ☆68Jul 28, 2020Updated 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.
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆732Jul 3, 2026Updated 4 months ago
- A deep learning framework for molecular docking☆1,019Oct 30, 2026Updated last week
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 7 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 3 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆49Jun 21, 2023Updated 3 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 13 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆146Jul 16, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆555Feb 19, 2025Updated last year
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆16Jul 27, 2024Updated 2 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…☆194Feb 7, 2022Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 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.
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 8 months ago
- ☆39Jan 8, 2021Updated 5 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆155Jul 19, 2024Updated 2 years ago
- ☆80Feb 26, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Jan 3, 2024Updated 2 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆39Dec 28, 2021Updated 4 years ago