Merck / matcherLinks
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.
☆62Updated last year
Alternatives and similar repositories for matcher
Users that are interested in matcher are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆76Updated 2 years ago
- ☆35Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆47Updated 4 years ago
- Visualize atom and non-atom attributions and SMILES strings☆49Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Molecular Library Toolbox☆61Updated last week
- ☆58Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated 11 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Tools to train synthesis prediction models☆28Updated last year
- Conformer Multi-Instance Machine Learning☆59Updated last week
- The graph-convolutional neural network for pka prediction☆88Updated last year
- The official repository of Uni-pKa☆79Updated 6 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 8 months ago
- Kinase-focused fragment library☆66Updated this week
- Mordred port in cpp☆50Updated 7 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago