Benchmarking active learning protocols for ligand binding affinity prediction
☆13Feb 4, 2024Updated 2 years ago
Alternatives and similar repositories for ActiveLearning_BindingAffinity
Users that are interested in ActiveLearning_BindingAffinity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated 2 years ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 2 weeks ago
- ☆12Jul 7, 2026Updated 3 months ago
- ☆38May 22, 2024Updated 2 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 7 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.
- ☆28Jan 9, 2024Updated 2 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 3 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆40Aug 18, 2026Updated 2 months ago
- ☆14Oct 9, 2024Updated 2 years ago
- Python script to visualize helical wheels based on input sequence.☆11Mar 27, 2019Updated 7 years ago
- ☆20Nov 12, 2024Updated last year
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 7 months ago
- ☆11Aug 3, 2023Updated 3 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.
- SOURSOP is an analysis suite for molecular simulations of intrinsically disordered proteins☆12Oct 1, 2026Updated last month
- IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation☆11Jul 3, 2025Updated last year
- ☆23Aug 25, 2023Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- ☆43Jan 1, 2024Updated 2 years ago
- BrainPepPass: A framework based on supervised dimensionality reduction for predicting blood-brain barrier-penetrating peptides.☆12Jun 5, 2023Updated 3 years ago
- ☆13Aug 19, 2026Updated 2 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 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.
- ☆41Jun 17, 2026Updated 4 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated 2 years ago
- ☆23Oct 2, 2024Updated 2 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 4 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- ☆10May 11, 2025Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- ☆29Mar 16, 2023Updated 3 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.
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 8 months ago
- Transformer in Chemical Language Model sometimes misunderstands chirality☆13Apr 19, 2024Updated 2 years ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆31Mar 20, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated 3 weeks ago
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆46May 22, 2025Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 6 months ago