jcheminform / fpadmetLinks
☆9Updated 3 years ago
Alternatives and similar repositories for fpadmet
Users that are interested in fpadmet are comparing it to the libraries listed below
Sorting:
- Python API for Pharmer☆12Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆13Updated 3 years ago
- ☆26Updated 2 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
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- ☆12Updated last year
- ☆14Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 7 months ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated 2 weeks ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆8Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 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
- ☆11Updated 11 months ago
- ☆21Updated 4 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆12Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year