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:
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆56Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- Ligand bioactivity prediction☆58Updated last year
- ☆76Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆42Updated 3 years ago
- ☆30Updated last year
- rdkit scripts making life easier☆70Updated 4 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆25Updated 5 years ago
- Kinase-focused fragment library☆65Updated last month
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆46Updated 4 years ago
- ☆30Updated 3 years ago
- ☆46Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- ☆55Updated last year
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆15Updated 6 years ago
- ☆93Updated 6 months ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago