pulimeng / eToxPred
A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
β43Updated 4 years ago
Alternatives and similar repositories for eToxPred:
Users that are interested in eToxPred are comparing it to the libraries listed below
- β71Updated 2 years ago
- pythonic interface to virtual screening softwareβ86Updated last year
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ61Updated 3 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decompositionβ45Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.β49Updated 4 years ago
- Ligand bioactivity predictionβ55Updated 8 months ago
- β21Updated 4 years ago
- Structure-informed machine learning for kinase modelingβ53Updated this week
- Python for chemoinformaticsβ51Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.β32Updated last year
- β28Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted predβ¦β24Updated 7 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networksβ34Updated last year
- β45Updated 4 years ago
- β38Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small moleculesβ55Updated 2 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledgeβ30Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.β64Updated 3 weeks ago
- β85Updated last month
- Deep-learning models for Drug Discovery and Quantum Chemistryβ27Updated 7 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubilityβ36Updated 3 years ago
- Synthetic Bayesian Classificationβ40Updated 4 years ago
- The graph-convolutional neural network for pka predictionβ76Updated last year
- Molecular docking with Alchemical Interaction Gridsβ28Updated this week
- β45Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.β34Updated 4 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 β¦β37Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series enginesβ31Updated 4 years ago
- Open-source tool for synthons-based library design.β74Updated 2 months ago
- β56Updated 2 years ago