pulimeng / eToxPredLinks
A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
☆51Updated 7 months ago
Alternatives and similar repositories for eToxPred
Users that are interested in eToxPred are comparing it to the libraries listed below
Sorting:
- pythonic interface to virtual screening software☆91Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- ☆77Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Molecular filtering for drug discovery.☆71Updated 7 months ago
- Kinase-focused fragment library☆67Updated last month
- Practical Cheminformatics Blog Posts☆67Updated 2 weeks ago
- ☆45Updated 3 years ago
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Thompson Sampling☆78Updated 7 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- ☆99Updated 9 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆49Updated 8 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆47Updated 5 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- ☆108Updated 4 years ago
- ☆31Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- ☆30Updated 2 years ago
- ☆66Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week