kotori-y / ScopyLinks
An integrated negative design python library for desirable HTS/VS database design
☆45Updated 2 years ago
Alternatives and similar repositories for Scopy
Users that are interested in Scopy are comparing it to the libraries listed below
Sorting:
- ☆58Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆77Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 3 weeks ago
- ☆42Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆51Updated 6 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- ☆30Updated last year
- Kinase-focused fragment library☆67Updated this week
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆56Updated last year
- ☆47Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- MGA☆44Updated 4 years ago
- ☆45Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆25Updated 5 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆36Updated 5 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago