IanAWatson / Lilly-Medchem-RulesLinks
Implementation of Lilly Medchem Rules - J Med Chem 2012
☆97Updated 3 months ago
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
- Open-source tool for synthons-based library design.☆85Updated last year
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- ☆92Updated last year
- Kinase-focused fragment library☆67Updated last week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆92Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- ☆66Updated 4 years ago
- Thompson Sampling☆79Updated 8 months ago
- ☆101Updated 11 months ago
- Conformer multi-instance machine Learning☆59Updated 4 months ago
- LillyMol Public Code☆130Updated 5 months ago
- rdkit scripts making life easier☆77Updated last month
- AI-powered Virtual Screening☆85Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆129Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- Materials from the 2023 RDKit UGM☆34Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- ☆64Updated 2 years ago
- The Chemical Data Processing Toolkit☆109Updated last week
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago