LBLQMM / MACAW
☆14Updated 2 years ago
Alternatives and similar repositories for MACAW
Users that are interested in MACAW are comparing it to the libraries listed below
Sorting:
- ☆9Updated 3 years ago
- ☆15Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Paper for release☆11Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python API for Pharmer☆12Updated 5 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 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 …☆9Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- ☆23Updated 11 months ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- The authors are still wrapping up the code space. More updates will come soon!☆14Updated 3 weeks ago
- ☆21Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆16Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago