SheffieldChemoinformatics / molsgLinks
☆12Updated 6 years ago
Alternatives and similar repositories for molsg
Users that are interested in molsg are comparing it to the libraries listed below
Sorting:
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- 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
- ☆19Updated 6 months ago
- ☆15Updated last year
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- ☆19Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 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
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- ☆16Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- MolEnc: a molecular encoder using rdkit and OCaml.☆19Updated last week
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆12Updated last year
- ☆16Updated 2 years ago
- ☆12Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Tautomer ratios in solution☆25Updated 3 years ago