Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scoring and virtual screening" (Digital Discovery)
☆22Aug 18, 2025Updated 7 months ago
Alternatives and similar repositories for PIGNet2
Users that are interested in PIGNet2 are comparing it to the libraries listed below
Sorting:
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆15Feb 4, 2025Updated last year
- ☆14Mar 6, 2024Updated 2 years ago
- ☆40May 22, 2024Updated last year
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- Yasara Plugin for QM calculations☆14May 9, 2024Updated last year
- An extended variant of idock which was originally developed by @HongjianLi.☆10Mar 21, 2022Updated 4 years ago
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- ☆17Dec 5, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 3 years ago
- ☆18Feb 2, 2026Updated last month
- ☆10Jun 24, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Scripts used for virtual screening of small molecule inhibitors from ZINC database using Autodock Vina☆16Aug 25, 2014Updated 11 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 3 months 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
- Open-source online virtual screening tools for large databases☆35Mar 11, 2026Updated last week
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 4 months ago
- ☆27Mar 3, 2024Updated 2 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆24Jun 30, 2025Updated 8 months ago
- ☆113Apr 17, 2023Updated 2 years ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated last year
- A conda-smithy repository for ambertools.☆11Updated this week
- ☆29Jul 13, 2023Updated 2 years ago
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- ☆57Mar 14, 2024Updated 2 years ago
- Ligand-Receptor docking with AutoDock Vina☆12Mar 21, 2024Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- ☆16Dec 10, 2024Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆72Apr 17, 2024Updated last year
- [NeurIPS 2023] Implementation of "Improving Self-supervised Molecular Representation Learning using Persistent Homology"☆15Nov 16, 2023Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆56Dec 13, 2025Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆207Feb 15, 2025Updated last year
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆32Oct 23, 2025Updated 4 months ago
- The official code repository of "OmniESI: A unified framework for enzyme-substrate interaction prediction with progressive conditional de…☆28Aug 26, 2025Updated 6 months ago
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year