IanAWatson / Lilly-Medchem-RulesLinks
Implementation of Lilly Medchem Rules - J Med Chem 2012
☆95Updated last month
Alternatives and similar repositories for Lilly-Medchem-Rules
Users that are interested in Lilly-Medchem-Rules are comparing it to the libraries listed below
Sorting:
- ☆77Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- ☆91Updated last year
- rdkit scripts making life easier☆75Updated this week
- Kinase-focused fragment library☆67Updated 2 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- ☆98Updated 9 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- LillyMol Public Code☆122Updated 3 months ago
- ☆65Updated 4 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Thompson Sampling☆78Updated 6 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆59Updated 2 years ago
- ☆47Updated 5 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- 3D ligand-based pharmacophore modeling☆52Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆64Updated last year
- AI-powered Virtual Screening☆85Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year