SENSAAS / sensaasLinks
Shape-based alignment of molecules using 3D point-based representation
☆21Updated last year
Alternatives and similar repositories for sensaas
Users that are interested in sensaas are comparing it to the libraries listed below
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- ☆34Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- ☆27Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- ☆12Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆23Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆46Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆37Updated 5 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- cime public repository☆33Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆28Updated last year