PIGNet source code
☆57Feb 13, 2022Updated 4 years ago
Alternatives and similar repositories for PIGNet
Users that are interested in PIGNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Mar 6, 2024Updated 2 years ago
- ☆34Feb 28, 2022Updated 4 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆37Aug 14, 2026Updated 2 weeks ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆27Aug 18, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- AI Agents on 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.
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆36Mar 19, 2025Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 5 years ago
- ☆76Jul 13, 2025Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆103Jul 15, 2025Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 10 months ago
- ☆86Jan 8, 2024Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆20Jul 3, 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…☆193Feb 7, 2022Updated 4 years ago
- ☆64Oct 25, 2022Updated 3 years ago
- ☆22Jul 13, 2026Updated last month
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆23Oct 2, 2024Updated last year
- ☆43May 22, 2024Updated 2 years 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.
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆48Oct 28, 2024Updated last year
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆33Jul 24, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆67Jul 2, 2024Updated 2 years ago
- ☆31Feb 22, 2022Updated 4 years ago
- ☆117Apr 17, 2023Updated 3 years ago
- ☆12Jul 31, 2020Updated 6 years ago
- ☆28Mar 3, 2024Updated 2 years ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Nov 26, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆74Apr 17, 2024Updated 2 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆18Feb 4, 2025Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆306Dec 23, 2025Updated 8 months ago
- ☆22Sep 24, 2022Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 4 years ago