A molecule generative model used interaction fingerprint (docking pose) as constraints.
☆15Feb 13, 2022Updated 4 years ago
Alternatives and similar repositories for IFP-RNN
Users that are interested in IFP-RNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆28Mar 16, 2023Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- ☆11Jul 1, 2024Updated last year
- ☆10Oct 31, 2025Updated 5 months ago
- ☆17Sep 30, 2025Updated 6 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- ☆12Mar 21, 2021Updated 5 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆18Aug 8, 2023Updated 2 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 8 years ago
- ☆39Jun 10, 2023Updated 2 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆25May 18, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆19Nov 28, 2023Updated 2 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- repository associated to our pipeline for lipid dynamics☆15Jun 17, 2024Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- ☆32Mar 11, 2023Updated 3 years ago
- Code used to mine surfaces.☆29Feb 23, 2025Updated last year
- A pocket volume analyzer for use in protein modeling.☆59Oct 2, 2022Updated 3 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 4 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆20Jan 31, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆16Feb 17, 2025Updated last year
- Few-shot machine learning for low-data drug discovery.☆19Jun 24, 2022Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆32Mar 19, 2023Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- a multi-property optimization method.☆32Dec 10, 2024Updated last year
- ☆42Jun 3, 2025Updated 10 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆30May 8, 2024Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆24Mar 2, 2024Updated 2 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last month
- ☆13Jun 7, 2024Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated 2 months ago
- This example shows how to automate object labeling in the Image Labeler app using a TensorFlow object detector model trained in Python.☆14Sep 28, 2022Updated 3 years ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆36Sep 6, 2024Updated last year