knu-lcbc / MolForge
☆23Updated last year
Alternatives and similar repositories for MolForge:
Users that are interested in MolForge are comparing it to the libraries listed below
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆73Updated last year
- Thompson Sampling☆66Updated this week
- ☆56Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- BitBIRCH clustering algorithm☆70Updated last month
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆89Updated 2 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- ☆19Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated last year
- ☆78Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated last month
- 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
- ☆52Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 weeks ago
- ☆45Updated 4 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆58Updated 2 years ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆20Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Smash molecule and obtain significant fragments☆18Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆34Updated last year