bayer-science-for-a-better-life / neuraldecipherLinks
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
☆26Updated 5 years ago
Alternatives and similar repositories for neuraldecipher
Users that are interested in neuraldecipher are comparing it to the libraries listed below
Sorting:
- ☆17Updated last year
- ☆28Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆27Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆29Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆50Updated 4 years ago
- cime public repository☆32Updated 2 years ago
- ☆27Updated last year
- ☆47Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- 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 …☆37Updated 4 years ago
- ☆23Updated 4 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year