Merck / DeepNeuralNet-QSAR
☆65Updated 5 years ago
Related projects: ⓘ
- Deep-learning models for Drug Discovery and Quantum Chemistry☆26Updated 7 years ago
- AI-powered Virtual Screening☆77Updated last year
- Materials from the 2016 RDKit UGM☆38Updated 7 years ago
- A Python library for structural cheminformatics☆90Updated 6 months ago
- RDKit related blog posts, notebooks, and data.☆115Updated last month
- QSAR platform for molecular property prediction with 2D and 3D models☆53Updated last month
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆61Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆105Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆80Updated last year
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆76Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- ☆42Updated 2 years ago
- CGRs, molecules and reactions manipulation☆2Updated 11 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆52Updated 2 years ago
- Molecular standardisation tool☆71Updated 4 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆86Updated 10 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆55Updated 3 months ago
- ☆26Updated last year
- DeltaVina scoring function☆40Updated 7 years ago
- ☆49Updated 7 years ago
- Structure-informed machine learning for kinase modeling☆50Updated this week
- 3D pharmacophore signatures and fingerprints☆100Updated 4 months ago
- RDKit Tools for the IPython Notebook☆45Updated 5 years ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆18Updated 4 years ago
- ☆89Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆113Updated last month
- Interactive data analysis and visualisation with chemical intelligence☆90Updated last week
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago