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
- ☆76Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆93Updated 7 months ago
- ☆42Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 6 years ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- Conformer multi-instance machine Learning☆59Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- ☆47Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆55Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- rdkit scripts making life easier☆74Updated 2 weeks ago
- Kinase-focused fragment library☆66Updated last week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 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 …☆37Updated 4 years ago
- ☆96Updated 8 months ago
- ☆31Updated 5 years ago
- ☆30Updated last year
- pythonic interface to virtual screening software☆91Updated last month