Accurate prediction of protein pKa with representation learning
☆46Feb 15, 2025Updated last year
Alternatives and similar repositories for pKa-ANI
Users that are interested in pKa-ANI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 8 months ago
- ☆26Oct 31, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- ☆15Apr 14, 2023Updated 2 years ago
- ☆28Feb 27, 2026Updated last month
- ☆16Dec 2, 2025Updated 3 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago
- ☆14Sep 19, 2024Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- ☆93Aug 23, 2024Updated last year
- ☆166Sep 11, 2024Updated last year
- 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.
- ☆14Dec 29, 2022Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆189Jan 22, 2026Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 5 months ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆126Feb 4, 2026Updated last month
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆167Feb 16, 2026Updated last month
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆135Jan 13, 2026Updated 2 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Sequence-based protein solubility predictor☆11Apr 1, 2020Updated 5 years ago
- ☆101Feb 24, 2025Updated last year
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆14Oct 16, 2022Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- A fragment-based molecular assembly toolkit☆43Updated this week
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 10 years ago