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
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆23Aug 18, 2025Updated 10 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated 2 weeks ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 8 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆35Mar 19, 2025Updated last year
- ☆74Jul 13, 2025Updated 11 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆34Aug 9, 2021Updated 4 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆98Jul 15, 2025Updated 11 months ago
- ☆84Jan 8, 2024Updated 2 years ago
- ☆62Oct 25, 2022Updated 3 years ago
- 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
- ☆15Dec 4, 2023Updated 2 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.
- 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…☆191Feb 7, 2022Updated 4 years ago
- ☆20Jul 3, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆45Apr 4, 2023Updated 3 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- ☆41May 22, 2024Updated 2 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Oct 28, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- ☆31Feb 22, 2022Updated 4 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- ☆117Apr 17, 2023Updated 3 years ago
- ☆27Mar 3, 2024Updated 2 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated 2 years ago
- ☆22Sep 24, 2022Updated 3 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.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 6 months ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 4 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆17Feb 4, 2025Updated last year
- ☆20Dec 5, 2024Updated last year
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago