yuedongyang / DLIGAND2
☆12Updated 5 years ago
Related projects: ⓘ
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated 5 months ago
- PIDGINv4☆11Updated 2 years ago
- ☆9Updated 2 years ago
- Ligand binding site prediction and virtual screening☆12Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Protein surface topographical mapping tool☆25Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆16Updated last month
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- A parallel molecular docking program based on AutoDock Vina☆19Updated 5 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- Contact map analysis for biomolecules; based on MDTraj☆40Updated 2 months ago
- Kinome-wide structural pocket similarity☆10Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆30Updated 11 months ago
- PyMOL Plugin for displaying polar contacts☆15Updated 5 years ago
- ☆14Updated 2 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- ChEMBL Similarity Search☆16Updated 3 years ago
- ☆10Updated last year
- RF-Score-VS binary☆28Updated 5 years ago
- An open-source library for the analysis of protein interactions.☆29Updated 2 years ago
- ☆9Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆39Updated 2 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Tautomer ratios in solution☆24Updated 3 years ago
- ☆9Updated last year
- MD pharmacophores and virtual screening☆31Updated 9 months ago