DS3Lab / RosENet
☆36Updated 3 years ago
Alternatives and similar repositories for RosENet:
Users that are interested in RosENet are comparing it to the libraries listed below
- ☆56Updated 10 months ago
- ☆30Updated 9 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆44Updated 4 years ago
- ☆56Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆23Updated 6 months ago
- ☆69Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ☆25Updated 5 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆39Updated last year
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆77Updated 4 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- ☆19Updated last year
- ☆17Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- ☆28Updated 9 months ago
- Python for chemoinformatics☆50Updated 5 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆36Updated 3 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆42Updated last year
- ☆20Updated 3 years ago
- ☆48Updated last year
- ☆38Updated 4 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆48Updated 6 years ago
- graph generative model for molecule☆37Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year