zinph / ChemX
Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.
☆13Updated 11 months ago
Alternatives and similar repositories for ChemX:
Users that are interested in ChemX are comparing it to the libraries listed below
- Tool for mining structure-property relationships from chemical datasets☆16Updated 2 months ago
- ☆33Updated 10 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆21Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆28Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆14Updated 3 weeks ago
- ☆9Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 3 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆16Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆27Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆34Updated 4 months ago
- ☆35Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 8 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- ☆44Updated 4 years ago
- ☆8Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated 11 months ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Hierarchical template correction for chemical reactions☆14Updated 5 months ago