iwatobipen / vs_vinaView external linksLinks
☆13Sep 4, 2021Updated 4 years ago
Alternatives and similar repositories for vs_vina
Users that are interested in vs_vina are comparing it to the libraries listed below
Sorting:
- ☆12Jul 3, 2021Updated 4 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Sep 4, 2023Updated 2 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 3 weeks ago
- ☆20Jan 31, 2021Updated 5 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆22Jan 5, 2025Updated last year
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆35Feb 3, 2026Updated 2 weeks ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆24Sep 26, 2022Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆18Aug 14, 2024Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 3 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated last year
- ☆11Apr 22, 2024Updated last year
- ☆10May 17, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Personal Notes☆23Jul 12, 2025Updated 7 months ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago