wiederm / pkasolver-dataLinks
Data repository for pkasolver
☆13Updated 3 years ago
Alternatives and similar repositories for pkasolver-data
Users that are interested in pkasolver-data are comparing it to the libraries listed below
Sorting:
- Paper for release☆11Updated 4 years ago
- ☆14Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆13Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Updated 6 months ago
- ☆13Updated 4 months ago
- ☆10Updated 4 years ago
- ☆14Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆17Updated 2 years ago
- Flexible Artificial Intelligence Docking☆17Updated 2 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- ☆17Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 11 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last week
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆13Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago