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
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- ☆22Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- ☆35Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- ☆29Updated 8 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆17Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Extended Connectivity Interaction Features☆31Updated 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
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 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
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆21Updated 6 months ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months 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 …☆38Updated 4 years ago