yuedongyang / DLIGAND2
☆12Updated 5 years ago
Alternatives and similar repositories for DLIGAND2
Users that are interested in DLIGAND2 are comparing it to the libraries listed below
Sorting:
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆19Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆9Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 3 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 7 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- ☆10Updated 6 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- Protein surface topographical mapping tool☆28Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆14Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆10Updated 6 years ago
- Python API for Pharmer☆12Updated 5 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 months ago
- ☆12Updated 2 years ago