PatWalters / cheminformaticsbookLinks
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 12 years ago
Alternatives and similar repositories for cheminformaticsbook
Users that are interested in cheminformaticsbook are comparing it to the libraries listed below
Sorting:
- PIDGINv4☆13Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆27Updated 4 years ago
- ☆35Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- ☆28Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆19Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆47Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- pains filter using rdktit☆11Updated 10 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- ☆17Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Chemical reaction data cleaning☆31Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ChEMBL Similarity Search☆17Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆18Updated 6 years ago
- ☆40Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated 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…☆32Updated 7 months ago