PatWalters / cheminformaticsbook
These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models"
☆12Updated 11 years ago
Alternatives and similar repositories for cheminformaticsbook:
Users that are interested in cheminformaticsbook are comparing it to the libraries listed below
- ChEMBL Similarity Search☆17Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆27Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Chemical reaction data cleaning☆30Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- PIDGINv4☆10Updated 2 years ago
- ☆17Updated 11 months ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- ☆33Updated 10 months ago
- ☆44Updated 4 years ago
- ☆15Updated 8 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 8 months ago
- ☆18Updated 2 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆18Updated last month
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆26Updated last year
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 11 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 9 months ago
- ☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 7 months ago
- ☆12Updated 8 months ago
- ☆26Updated last year