Learning Protein-Ligand Properties with Atomic Environment Vectors
☆10Apr 19, 2024Updated last year
Alternatives and similar repositories for aescore
Users that are interested in aescore are comparing it to the libraries listed below
Sorting:
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆21May 15, 2025Updated 9 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 2 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆20Apr 5, 2024Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆24Mar 2, 2024Updated 2 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Sep 4, 2023Updated 2 years ago
- The DJIN model of aging.☆11Aug 11, 2022Updated 3 years ago
- ☆10Nov 10, 2023Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Code for paper "ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning"☆13Jan 24, 2022Updated 4 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Mar 16, 2021Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Feb 20, 2023Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 2 years ago
- VirusScan Pipeline☆12Feb 7, 2026Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- ☆13Sep 29, 2023Updated 2 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- ☆12Jun 19, 2021Updated 4 years ago
- [IJMS 2022] DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer☆13Nov 30, 2022Updated 3 years ago
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- ☆13Aug 30, 2021Updated 4 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated 11 months ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- ☆32Mar 19, 2023Updated 2 years ago
- Prediction of Protein-Small molecule binding affinities☆20Oct 1, 2025Updated 5 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago