URV-cheminformatics / DecoyFinder
A tool that helps finding decoy molecules for a given target, provided a set of active molecules.
☆12Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for DecoyFinder
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- PCA and normal mode analysis of proteins☆15Updated 5 months ago
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago
- ☆17Updated 9 months ago
- Kinome-wide structural pocket similarity☆10Updated last year
- ☆13Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated 3 weeks ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Molecular docking with Alchemical Interaction Grids☆25Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- 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
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- Paper for release☆11Updated 3 years ago
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- MMTSB Tool Set☆30Updated last week
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆11Updated this week
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Updated 4 years ago
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆14Updated 6 months ago