Merck / matcher
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.
☆59Updated last year
Alternatives and similar repositories for matcher:
Users that are interested in matcher are comparing it to the libraries listed below
- ☆34Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- ☆73Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆66Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Thompson Sampling☆66Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆37Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- Open-source tool for synthons-based library design.☆76Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆57Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Mordred port in cpp☆46Updated last month
- ☆45Updated 4 years ago
- ☆56Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆65Updated this week
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated 2 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆30Updated 2 years ago
- ☆25Updated last year